LMucko/crystallography-open-database huggingface dataset:
Bis(dipropylthiocarbamoyl) disulfide
Fangfang Jian; Lijian Jiang; Hoong-Kun Fun; Kandasamy Chinnakali; Ibrahim Abdul Razak; Xiaozeng You; Acta Crystallographica Section C 55 (1999) 574–576; doi:

data_2008430
_publ_section_title
;
Bis(dipropylthiocarbamoyl) disulfide
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              574
_journal_page_last               576
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C14 H28 N2 S4'
_chemical_formula_weight         352.62
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.0232(2)
_cell_length_b                   15.1645(2)
_cell_length_c                   24.28260(10)
_cell_measurement_temperature    293(2)
_cell_volume                     4059.11(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.154
_cod_database_code               2008430
12-Formyl-9,10-dimethyl-9,10-dihydro-11-thia-9,10-ethanoanthracene
Minassian, Frédéric; Peloux-Léon, Nadia; Durif, André; Vallée, Yannick; Acta Crystallographica Section C 55 (1999) 781–783; doi:

data_2008464
_publ_section_title
;
12-Formyl-9,10-dimethyl-9,10-dihydro-11-thia-9,10-ethanoanthracene
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              781
_journal_page_last               783
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C18 H16 O S'
_chemical_formula_weight         280.38
_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                90.00
_cell_angle_beta                 107.68(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.149(5)
_cell_length_b                   12.760(3)
_cell_length_c                   16.754(7)
_cell_measurement_temperature    293
_cell_volume                     2882(2)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.292
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2008464
_cod_duplicate_entry 2000070
5a,6,9,9a-Tetrahydro-4-hydroxy-6,9-methano-5H-fluoreno[2,3-b]furan-5-one and 5a,6,9,9a-tetrahydro-6,9-methano-4-methoxy-5H-fluoreno[2,3-b]furan-5-ol
Chinnakali, Kandasamy; Fun, Hoong-Kun; Mal, Dipakranjan; Bandopadhyay, Mousumi; Datta, Kalyani; Nigam, Gur Dayal; Acta Crystallographica Section C 55 (1999) 774–776; doi:

data_2008486
_publ_section_title
;
5a,6,9,9a-Tetrahydro-4-hydroxy-6,9-methano-5H-fluoreno[2,3-b]furan-5-one
and
5a,6,9,9a-tetrahydro-6,9-methano-4-methoxy-5H-fluoreno[2,3-b]furan-5-ol
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              774
_journal_page_last               776
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C16 H12 O3'
_chemical_formula_weight         252.26
_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                90.00
_cell_angle_beta                 107.40750(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.37600(10)
_cell_length_b                   18.1210(2)
_cell_length_c                   10.65460(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1174.65(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.426
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2008486
{[μ-Bis(salicylidene)-1,3-propanediaminato]copper(II)}diiodozinc(II)
Ercan, Filiz; Arıcı, Cengiz; Ülkü, Dinçer; Atakol, Orhan; Aksu, Mecit; Acta Crystallographica Section C 55 (1999) 930–932; doi:

data_2008532
_publ_section_title
;
{[\m-Bis(salicylidene)-1,3-propanediaminato]copper(II)}diiodozinc(II)
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              930
_journal_page_last               932
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C17 H18 O4'
_chemical_formula_sum            'C17 H18 O4'
_chemical_formula_weight         286.31
_chemical_melting_point          397.5(5)
_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                90.00
_cell_angle_beta                 90.3970(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.43410(10)
_cell_length_b                   15.5112(3)
_cell_length_c                   11.42930(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1495.18(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.272
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '397-398 K' was changed to '397.5(5)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2008532
Crystallographic evidence for the electronic distribution in (2,4-cyclopentadien-1-ylidenehydrazono)triphenylphosphorane
Filippo Minutolo; Scott R. Wilson; John A. Katzenellenbogen; Acta Crystallographica Section C 55 (1999) 1016–1016; doi:

data_2008566
_publ_section_title
;
Crystallographic evidence for the electronic distribution in
(2,4-cyclopentadien-1-ylidenehydrazono)triphenylphosphorane
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1016
_journal_page_last               1016
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C23 H19 N2 P'
_chemical_formula_weight         354.37
_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                90.00
_cell_angle_beta                 95.8190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1445(7)
_cell_length_b                   11.7843(7)
_cell_length_c                   14.0877(9)
_cell_measurement_temperature    198(2)
_cell_volume                     1840.6(2)
_diffrn_ambient_temperature      198(2)
_exptl_crystal_density_diffrn    1.279
_refine_ls_R_factor_obs          .0330
_refine_ls_wR_factor_obs         .0651
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2008566
Diisopropylammonium diphenylmethylnitronate at 200 K
Sievert, Mark; Nagel, Norbert; Bock, Hans; Dienelt, Rüdiger; Acta Crystallographica Section C 55 (1999) 1149–1152; doi:

data_2008662
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  1149
_journal_page_last  1152
_publ_section_title
;
Diisopropylammonium diphenylmethylnitronate at 200 K
;
_chemical_formula_moiety  'C6 H16 N +, C13 H10 NO2 -'
_chemical_formula_sum  'C19 H26 N2 O2'
_chemical_formula_weight  314.42
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_cell_length_a  9.1980(10)
_cell_length_b  10.5590(10)
_cell_length_c  10.5930(10)
_cell_angle_alpha  68.940(10)
_cell_angle_beta  79.010(10)
_cell_angle_gamma  67.410(10)
_cell_volume  884.8(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  200(2)
_exptl_crystal_density_diffrn  1.180
_diffrn_ambient_temperature  200(2)
_refine_ls_R_factor_obs  0.0448
_refine_ls_wR_factor_obs  0.0965
_cod_database_code 2008662
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
Tris(prop-2-ynyl)ammonium chloride
Steiner, Thomas; Schreurs, Antoine M. M.; Kroon, Jan; Acta Crystallographica Section C 55 (1999) 1156–1168; doi:

data_2008688
_publ_section_title
;
Tris(prop-2-ynyl)ammonium chloride
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1156
_journal_page_last               1168
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C9 H10 N^+^, Cl^-^'
_chemical_formula_sum            'C9 H10 Cl N'
_chemical_formula_weight         167.63
_chemical_name_common            'tripropargylammonium chloride'
_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                90.00
_cell_angle_beta                 109.15(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.730(5)
_cell_length_b                   11.334(3)
_cell_length_c                   13.848(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2035.7(14)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.094
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2008688
A coordination compound of (-)-ephedrine and palladium(II)
Bouquillon, Sandrine; du Moulinet d'Hardemare, Amaury; Averbuch-Pouchot, Marie-Thérèse; Hénin, Françoise; Muzart, Jacques; Durif, André; Acta Crystallographica Section C 55 (1999) 2028–2030; doi:

data_2009275
_publ_section_title
;
A coordination compound of (-)-ephedrine and palladium(II)
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2028
_journal_page_last               2030
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Pd Cl (C10 H14 N O) (C10 H15 N O)]'
_chemical_formula_moiety         'C20 H29 Cl1 N2 O2 Pd1'
_chemical_formula_sum            'C20 H29 Cl N2 O2 Pd'
_chemical_formula_weight         471.31
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   10.734(4)
_cell_length_b                   10.734(4)
_cell_length_c                   35.245(6)
_cell_measurement_temperature    293
_cell_volume                     3517.0(10)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.335
_cod_original_formula_sum        'C20 H29 Cl1 N2 O2 Pd1'
_cod_database_code               2009275
<i>meso</i>- and <i>rac</i>-2,7-diphenyl-3,5-octadiyne-2,7-diol, C~20~H~18~O~2~
Lord, M.D.; Winter, R.E.K.; Rath, N.P.; Acta Crystallographica Section C 50 (1994) 116–120; doi:10.1107/S010827019300602X

data_2009369
_publ_section_title
;
 <i>meso</i>- and <i>rac</i>-2,7-diphenyl-3,5-octadiyne-2,7-diol,
 C~20~H~18~O~2~
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              116
_journal_page_last               120
_journal_paper_doi               10.1107/S010827019300602X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C20 H18 O2'
_chemical_formula_weight         290.3
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                95.32(2)
_cell_angle_beta                 95.930(10)
_cell_angle_gamma                97.030(10)
_cell_formula_units_Z            3
_cell_length_a                   10.194(2)
_cell_length_b                   10.224(2)
_cell_length_c                   11.985(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     1226.0(4)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       2\q-\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.59
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2436
_diffrn_reflns_theta_max         20
_diffrn_standards_decay_%        <4
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_description       'Rectangular plates'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.26
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     148
_refine_ls_number_reflns         1451
_refine_ls_R_factor_obs          0.0677
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0654
_reflns_number_observed          1451
_reflns_number_total             2286
_reflns_observed_criterion       F>6.0\s(F)
_cod_data_source_file            cr1054.cif
_cod_data_source_block           structure_1_of_2
_cod_original_cell_volume        1226.1(4)
_cod_database_code               2009369
Structure of SrMo~5~O~8~ Containing Chains of Bioctahedral Mo~10~ Clusters
Gall, P.; Gougeon, P.; Acta Crystallographica Section C 50 (1994) 07–09; doi:

data_2009381
_publ_section_title
;
Structure of SrMo~5~O~8~ Containing Chains of Bioctahedral
 Mo~10~ Clusters
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              07
_journal_page_last               09
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'Mo5 O8 Sr'
_chemical_formula_weight         695.32
_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                 109.301(8)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.553(2)
_cell_length_b                   9.1556(8)
_cell_length_c                   9.966(2)
_cell_measurement_temperature    295
_cell_volume                     650.4(2)
_exptl_crystal_density_diffrn    7.101
_refine_ls_R_factor_obs          0.029
_refine_ls_wR_factor_obs         0.034
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'Mo5 O8 Sr1'
_cod_database_code               2009381
Substitution effects on the structure of <i>o</i>-aryliminophosphoranes
Llamas-Saiz, A.L.; Foces-Foces, C.; Acta Crystallographica Section C 50 (1994) 255–259; doi:10.1107/S0108270193006146

data_2009427
_publ_section_title
;
 Substitution effects on the structure of
 <i>o</i>-aryliminophosphoranes
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              255
_journal_page_last               259
_journal_paper_doi               10.1107/S0108270193006146
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C26 H25 N2 P'
_chemical_formula_weight         396.5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.798(9)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   12.5702(9)
_cell_length_b                   9.1053(6)
_cell_length_c                   19.1700(14)
_cell_measurement_reflns_used    78
_cell_measurement_temperature    295
_cell_measurement_theta_max      45
_cell_measurement_theta_min      2
_cell_volume                     2193.9(3)
_diffrn_measurement_device       'Seifert XRD3000-S four-circle'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3186
_diffrn_reflns_theta_max         65
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.187
_exptl_absorpt_correction_T_max  1.198
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.18
_refine_ls_goodness_of_fit_obs   1.11
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     362
_refine_ls_number_reflns         2519
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.18
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;empirical as to give no trends in <w\D^2^F> vs. <|F~obs~|>
and <sin\q/\l>
;
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          2519
_reflns_number_total             3104
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            al1048.cif
_cod_data_source_block           al1048_structure_1_of_1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2009427
4,4'-Difluorobenzophenone
Maginn, S.J.; Davey, R.J.; Acta Crystallographica Section C 50 (1994) 254–255; doi:10.1107/S0108270193007437

data_2009451
_publ_section_title
;
 4,4'-Difluorobenzophenone
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              254
_journal_page_last               255
_journal_paper_doi               10.1107/S0108270193007437
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C13 H8 F2 O'
_chemical_formula_weight         218.1
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 79.868(9)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   23.184(7)
_cell_length_b                   6.170(10)
_cell_length_c                   7.409(9)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    295
_cell_measurement_theta_max      33
_cell_measurement_theta_min      7
_cell_volume                     1043(2)
_diffrn_measurement_device       'Stoe Stadi-2'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            957
_diffrn_reflns_theta_max         50
_diffrn_standards_decay_%        '>2% of I'
_diffrn_standards_interval_count 25
_diffrn_standards_number         '1 per layer of k'
_exptl_absorpt_coefficient_mu    0.11
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.39
_exptl_crystal_description       tabular
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.12
_refine_diff_density_min         -0.13
_refine_ls_goodness_of_fit_obs   0.74
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     94
_refine_ls_number_reflns         557
_refine_ls_R_factor_obs          0.0465
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0465
_reflns_number_observed          557
_reflns_number_total             772
_reflns_observed_criterion       |F|>4\s(|F|)
_cod_data_source_file            ha1056.cif
_cod_data_source_block           ha1056_structure_1_of_1
_cod_original_cell_volume        1043.3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C13 H8 F2 O1'
_cod_database_code               2009451