LMucko/crystallography-open-database huggingface dataset:
data_5000347
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H12 N3 P'
_chemical_formula_weight         337.32
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.37(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.255(12)
_cell_length_b                   8.592(7)
_cell_length_c                   15.339(12)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    ?
_cell_measurement_theta_max      12.36
_cell_measurement_theta_min      9.63
_cell_volume                     1725(2)
_diffrn_ambient_temperature      ?
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'refurbished Picker diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4083
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         25.0029
_diffrn_reflns_theta_min         3.11643
_diffrn_standards_decay_%        -1.7
_diffrn_standards_interval_count 300
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.1664
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             696
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.32
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       0.0000022(2)
_refine_ls_extinction_expression
;
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   1.3047
_refine_ls_hydrogen_treatment    ?
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         2229
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.3149
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.03F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0374
_reflns_number_gt                2018
_reflns_number_total             3031
_reflns_threshold_expression     F^2^>2.33\s(F^2^)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C21 H12 N3 P1'
_cod_database_code               5000347
data_5000364
_chemical_formula_moiety         '(C30 H76 O12 Ti2), (C6F6)'
_chemical_formula_sum            'C42 H76 F6 O12 Ti2'
_chemical_formula_weight         982.809
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.619(6)
_cell_angle_beta                 115.695(6)
_cell_angle_gamma                96.790(6)
_cell_formula_units_Z            1
_cell_length_a                   10.5854(11)
_cell_length_b                   13.3624(13)
_cell_length_c                   9.6285(10)
_cell_measurement_reflns_used    98
_cell_measurement_temperature    104
_cell_measurement_theta_max      14.11
_cell_measurement_theta_min      9.67
_cell_volume                     1213.8(2)
_diffrn_ambient_temperature      104
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'refurbished Picker diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6220
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         25.1228
_diffrn_reflns_theta_min         3.08251
_diffrn_standards_decay_%        -3.1
_diffrn_standards_interval_count 300
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.4078
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             522
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.31
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       0.0000023(5)
_refine_ls_extinction_expression
;
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   1.2876
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         3841
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.07F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0498
_reflns_number_gt                3841
_reflns_number_total             4288
_reflns_threshold_expression     F>3.0\s(F)
_cod_database_code               5000364
data_5000377
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H32 B3 F12 Mo2 N9'
_chemical_formula_weight         934.906
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.130(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.831(3)
_cell_length_b                   12.2175(17)
_cell_length_c                   26.018(4)
_cell_measurement_reflns_used    42
_cell_measurement_temperature    104.
_cell_measurement_theta_max      10.48
_cell_measurement_theta_min      9.72
_cell_volume                     7555.8(18)
_diffrn_ambient_temperature      104.
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'refurbished Picker diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.04
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            10814
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         22.5002
_diffrn_reflns_theta_min         3.05772
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 400
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.7555
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3712
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .25
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       0.0000000179(19)
_refine_ls_extinction_expression
;
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   1.1228
_refine_ls_hydrogen_treatment    ?
_refine_ls_matrix_type           full
_refine_ls_number_parameters     956
_refine_ls_number_reflns         ?
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          1.2188
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.03F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0473
_reflns_number_gt                5337
_reflns_number_total             9840
_reflns_threshold_expression     F^2^>2.33\s(F^2^)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               5000377
Synthesis of some manganese and rhenium trifluoroacetoxymethyl and iodomethyl complexes. X-ray structures of cis-Re(CO)~4~(PPh~3~)CH~2~OC(O)CF~3~, fac-Re(CO)~3~(dppp)CH~2~OC(O)CF~3~ and cis-Re(CO)~4~(PPh~3~)CH~2~I
Brown, D. A.; Mandal, S. K.; Ho, D. M.; Becker, T. M.; Orchin, M.; Journal of Organometallic Chemistry 592 (1999) 61–68; doi:10.1016/S0022-328X(99)00482-9

data_5000380
_publ_section_title
;
 Synthesis of some manganese and rhenium trifluoroacetoxymethyl and
 iodomethyl complexes. X-ray structures of
 cis-Re(CO)~4~(PPh~3~)CH~2~OC(O)CF~3~,
 fac-Re(CO)~3~(dppp)CH~2~OC(O)CF~3~ and cis-Re(CO)~4~(PPh~3~)CH~2~I
;
_journal_issue                   1
_journal_name_full               'Journal of Organometallic Chemistry'
_journal_page_first              61
_journal_page_last               68
_journal_paper_doi               10.1016/S0022-328X(99)00482-9
_journal_volume                  592
_journal_year                    1999
_chemical_formula_moiety         'C25 H17 F3 O6 P1 Re1'
_chemical_formula_sum            'C25 H17 F3 O6 P Re'
_chemical_melting_point          393
_chemical_name_systematic
;
cis-Tetracarbonyl-triphenylphosphine-(trifluoroacetoxymethyl)-rhenium
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                108.565(8)
_cell_angle_beta                 116.572(8)
_cell_angle_gamma                90.829(8)
_cell_formula_units_Z            2
_cell_length_a                   11.101(1)
_cell_length_b                   11.352(1)
_cell_length_c                   12.018(1)
_cell_volume                     1261.860
_diffrn_ambient_temperature      ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.81
_exptl_crystal_description       prism
_exptl_crystal_preparation       dichloromethane/hexane
_refine_ls_R_factor_gt           4.41
_refine_ls_wR_factor_gt          4.41
_cod_original_formula_sum        'C25 H17 F3 O6 P1 Re1'
_cod_database_code               5000380
data_5000382
_chemical_formula_sum            'C34.25 H35.5 Cl2.5 O6 P S3'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 133.514(7)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   42.327(3)
_cell_length_b                   15.1092(15)
_cell_length_c                   30.136(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C34.25 H35.5 Cl2.5 O6 P1 S3'
_cod_database_code               5000382
data_5000384
_chemical_formula_sum            'C11 H14 O4'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.99(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.516(2)
_cell_length_b                   9.616(2)
_cell_length_c                   11.647(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               5000384
Reactions of [(CO)~3~(P-P)Mn]~2~ with primary alcohols, where, P-P is dppe {Ph~2~P(CH~2~)~2~PPh~2~}, dppp {Ph~2~P(CH~2~)~3~PPh~2~}, dppb {Ph~2~P(CH~2~)~4~PPh~2~}, dpppe {Ph~2~P(CH~2~)~5~PPh~2~}, dtpe {(p-tol)~2~P(CH~2~)~2~P(p-tol)~2~}, or dcpe {(^c^hex)~2~P(CH~2~)~2~P(^c^hex)~2~}. Synthesis of fac-(CO)~3~(P-P)MnH and the X-ray structure of fac-(CO)~3~(dtpe)MnH
O'Keiffe, L. S.; Mitchell, A. C.; Becker, T. M.; Ho, D. M.; Mandal, S. K.; Journal of Organometallic Chemistry 613 (2000) 13–; doi:10.1016/S0022-328X(00)00473-3

data_5000385
_publ_section_title
;
 Reactions of [(CO)~3~(P-P)Mn]~2~ with primary alcohols, where, P-P is dppe
 {Ph~2~P(CH~2~)~2~PPh~2~}, dppp {Ph~2~P(CH~2~)~3~PPh~2~},
 dppb {Ph~2~P(CH~2~)~4~PPh~2~}, dpppe {Ph~2~P(CH~2~)~5~PPh~2~}, dtpe
 {(p-tol)~2~P(CH~2~)~2~P(p-tol)~2~}, or dcpe
 {(^c^hex)~2~P(CH~2~)~2~P(^c^hex)~2~}. Synthesis of fac-(CO)~3~(P-P)MnH and
 the X-ray structure of fac-(CO)~3~(dtpe)MnH
;
_journal_issue                   1
_journal_name_full               'Journal of Organometallic Chemistry'
_journal_page_first              13
_journal_paper_doi               10.1016/S0022-328X(00)00473-3
_journal_volume                  613
_journal_year                    2000
_chemical_formula_moiety         'C33 H33 Mn1 O3 P2'
_chemical_formula_sum            'C33 H33 Mn O3 P2'
_chemical_melting_point          463
_chemical_name_systematic
;
fac-Tricarbonyl-(bis(bis(4-methylphenyl)phosphino)ethane)-hydrido-manganese
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0352(4)
_cell_length_b                   10.8625(3)
_cell_length_c                   19.6268(6)
_cell_volume                     2992.250
_diffrn_ambient_temperature      200
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.32
_exptl_crystal_description       plate
_exptl_crystal_preparation       dichloromethane/hexane
_refine_ls_R_factor_gt           3.92
_refine_ls_wR_factor_gt          3.92
_cod_original_formula_sum        'C33 H33 Mn1 O3 P2'
_cod_database_code               5000385
Synthesis and X-ray structures of manganese(I) and rhenium(I) formato complexes, fac-(CO)~3~(dppp)M—OC(H)O
Williams, M. T.; McEachin, C.; Becker, T. M.; Ho, D. M.; Mandal, S. K.; Journal of Organometallic Chemistry 599 (2000) 308–312; doi:10.1016/S0022-328X(99)00743-3

data_5000386
_publ_section_title
;
 Synthesis and X-ray structures of manganese(I) and rhenium(I) formato
 complexes, fac-(CO)~3~(dppp)M---OC(H)O
;
_journal_issue                   2
_journal_name_full               'Journal of Organometallic Chemistry'
_journal_page_first              308
_journal_page_last               312
_journal_paper_doi               10.1016/S0022-328X(99)00743-3
_journal_volume                  599
_journal_year                    2000
_chemical_formula_moiety         'C31 H27 O5 P2 Re1'
_chemical_formula_sum            'C31 H27 O5 P2 Re'
_chemical_melting_point          458
_chemical_name_systematic
;
fac-Tricarbonyl-(1,3-bis(diphenylphosphino)propane-P,P')-(formato-O)-rhenium(i)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.8435(3)
_cell_length_b                   16.5212(2)
_cell_length_c                   19.8756(3)
_cell_volume                     5859.248
_diffrn_ambient_temperature      200
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.65
_exptl_crystal_description       plate
_exptl_crystal_preparation       dichloromethane/hexane
_refine_ls_R_factor_gt           3.14
_refine_ls_wR_factor_gt          3.14
_cod_original_formula_sum        'C31 H27 O5 P2 Re1'
_cod_database_code               5000386
K.Johnson; T.Frazier; T.M.Becker; K.Miller; D.M.Ho; J.A.Krause-Bauer; S.K.Mandal; Inorganic Chemistry Communications 4 (2001) 602–; doi:10.1016/S1387-7003(01)00281-7

data_5000387
_journal_name_full               'Inorganic Chemistry Communications'
_journal_page_first              602
_journal_paper_doi               10.1016/S1387-7003(01)00281-7
_journal_volume                  4
_journal_year                    2001
_chemical_formula_moiety
;
C34 H33 O6 P2 Re1
;
_chemical_formula_sum            'C34 H33 O6 P2 Re'
_chemical_melting_point          478.15
_chemical_name_systematic
;
fac-Tricarbonyl-(propylcarbonato-O)-(1,3-bis(diphenylphosphino)propane-P,P')-r
henium(i)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.204(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3321(7)
_cell_length_b                   15.1710(11)
_cell_length_c                   21.4033(15)
_cell_volume                     3354.909
_diffrn_ambient_temperature      200
_exptl_crystal_colour            cololess.
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_preparation       dichloromethane/hexane
_refine_ls_R_factor_gt           3.31
_refine_ls_wR_factor_gt          3.31
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C34 H33 O6 P2 Re1'
_cod_database_code               5000387
data_5000388
_chemical_formula_sum            'C19 H20 O3'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.821(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.8688(5)
_cell_length_b                   7.0875(3)
_cell_length_c                   11.4196(5)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               5000388
A.Z.Bradley; A.D.Cohen; A.C.Jones; D.M.Ho; M.Jones Junior; Tetrahedron Lett. 41 (2000) 8695–; doi:10.1016/S0040-4039(00)01580-X

data_5000389
_journal_name_full               'Tetrahedron Lett.'
_journal_page_first              8695
_journal_paper_doi               10.1016/S0040-4039(00)01580-X
_journal_volume                  41
_journal_year                    2000
_chemical_formula_moiety
;
C12 H28 B20,C7 H8
;
_chemical_formula_sum            'C19 H36 B20'
_chemical_name_systematic
;
bis(1,2-Dicarbadodecaborano)-(1,2-a:1',2'-i)tetrahydrobiphenylene toluene solv
ate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 125.220(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.3892(15)
_cell_length_b                   10.6998(6)
_cell_length_c                   13.8890(9)
_cell_volume                     2839.580
_diffrn_ambient_temperature      200
_exptl_crystal_colour            colorless.
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_description       Plate
_refine_ls_R_factor_gt           5.59
_refine_ls_wR_factor_gt          5.59
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               5000389
in- and out-Cyclophanes Bearing Non-Hydrogen Bridgehead Substituents
Dell, Steven; Ho, Douglas M.; Pascal, Jr., Robert A.; The Journal of Organic Chemistry 64 (1999) 5626–5633; doi:10.1021/jo990727+

data_5000390
_publ_section_title
;
 in- and out-Cyclophanes Bearing Non-Hydrogen Bridgehead Substituents
;
_journal_issue                   15
_journal_name_full               'The Journal of Organic Chemistry'
_journal_page_first              5626
_journal_page_last               5633
_journal_paper_doi               10.1021/jo990727+
_journal_volume                  64
_journal_year                    1999
_chemical_formula_moiety         'C21 H21 F1 Si1'
_chemical_formula_sum            'C21 H21 F Si'
_chemical_melting_point          356.15
_chemical_name_systematic        Tri(o-tolyl)fluorosilane
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.079(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6635(7)
_cell_length_b                   7.8104(3)
_cell_length_c                   14.4375(4)
_cell_volume                     1844.001
_diffrn_ambient_temperature      ?
_exptl_crystal_colour            colorless.
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_description       plate
_refine_ls_R_factor_gt           5.1
_refine_ls_wR_factor_gt          5.1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C21 H21 F1 Si1'
_cod_database_code               5000390
in- and out-Cyclophanes Bearing Non-Hydrogen Bridgehead Substituents
Dell, Steven; Ho, Douglas M.; Pascal, Jr., Robert A.; The Journal of Organic Chemistry 64 (1999) 5626–5633; doi:10.1021/jo990727+

data_5000392
_publ_section_title
;
 in- and out-Cyclophanes Bearing Non-Hydrogen Bridgehead Substituents
;
_journal_issue                   15
_journal_name_full               'The Journal of Organic Chemistry'
_journal_page_first              5626
_journal_page_last               5633
_journal_paper_doi               10.1021/jo990727+
_journal_volume                  64
_journal_year                    1999
_chemical_formula_moiety         'C30 H27 F1 S3 Si1'
_chemical_formula_sum            'C30 H27 F S3 Si'
_chemical_name_common            Fluorosilaphane
_chemical_name_systematic
;
Tribenzo 6-fluoro-6-sila-2,10,19-trithia(5^6,14^)(11)metacyclophane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.324(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3293(4)
_cell_length_b                   17.0485(6)
_cell_length_c                   15.3155(5)
_cell_volume                     2545.100
_diffrn_ambient_temperature      110
_exptl_crystal_colour            colorless.
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       needle
_exptl_crystal_preparation       chloroform/ethanol
_refine_ls_R_factor_gt           4.77
_refine_ls_wR_factor_gt          4.77
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C30 H27 F1 S3 Si1'
_cod_database_code               5000392