The borderline: exploring the structural landscape of triptycene in cocrystallization with ferrocene
Singh, Ajeet; Torubaev, Yury; Ansari, Shagufi N.; Singh, Sandip K.; Mobin, Shaikh M.; Mathur, Pradeep; CrystEngComm 22 (2020) 1314–1320; doi:10.1039/C9CE01734H

data_7239776
_publ_section_title
;
 The borderline: exploring the structural landscape of triptycene in
 cocrystallization with ferrocene
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1314
_journal_page_last               1320
_journal_paper_doi               10.1039/C9CE01734H
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C24 H18 Fe2, 2(C20 H14)'
_chemical_formula_sum            'C64 H46 Fe2'
_chemical_formula_weight         926.71
_chemical_name_systematic        FCC2trip
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-10-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-10-26 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                95.029(9)
_cell_angle_beta                 105.145(11)
_cell_angle_gamma                119.521(10)
_cell_formula_units_Z            2
_cell_length_a                   13.3320(15)
_cell_length_b                   13.4018(12)
_cell_length_c                   16.138(2)
_cell_measurement_reflns_used    2268
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.7986
_cell_measurement_theta_min      3.0286
_cell_volume                     2340.2(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 16.0309
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega    6.00   32.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       16.9534  -57.0000   30.0000 26

  2 omega   49.00   75.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       16.9534    0.0000  -30.0000 26

  3 omega    0.00   26.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       16.9534    0.0000  -30.0000 26

  4 omega  -43.00  -12.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       16.9534    0.0000  -30.0000 31

  5 omega  -56.00   43.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       16.9534  -37.0000  120.0000 99

  6 omega   36.00   92.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       16.9534  178.0000   90.0000 56

  7 omega   33.00   58.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       16.9534  -99.0000 -120.0000 25

  8 omega  -11.00   52.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       16.9534   77.0000   90.0000 63

  9 omega   -8.00   86.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       16.9534   37.0000  -60.0000 94

 10 omega  -10.00   15.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       16.9534  -99.0000  -60.0000 25

 11 omega  -78.00  -53.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.9065  127.0000   42.0000 25

 12 omega  -88.00  -53.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.9065  143.0000 -148.0000 35
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0198524000
_diffrn_orient_matrix_UB_12      -0.0182612000
_diffrn_orient_matrix_UB_13      -0.0469813000
_diffrn_orient_matrix_UB_21      0.0046335000
_diffrn_orient_matrix_UB_22      0.0545201000
_diffrn_orient_matrix_UB_23      -0.0029484000
_diffrn_orient_matrix_UB_31      0.0620313000
_diffrn_orient_matrix_UB_32      0.0256166000
_diffrn_orient_matrix_UB_33      0.0026127000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1238
_diffrn_reflns_av_unetI/netI     0.1770
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21024
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.035
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_preparation       CHCl3-Hexane
_exptl_crystal_recrystallization_method CHCL3-Hexane
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         8192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.2107
_refine_ls_R_factor_gt           0.0914
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0904P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1986
_refine_ls_wR_factor_ref         0.2736
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3258
_reflns_number_total             8192
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01734h2.cif
_cod_data_source_block           3
_cod_depositor_comments
;Adding full bibliography for 7239775--7239779.cif.

 Adding full bibliography for 7239775--7239779.cif.
;
_cod_original_cell_volume        2340.2(5)
_cod_database_code               7239776
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C40 H40 Fe2'
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C004(H004), C006(H006), C00E(H00E), C00G(H00G)
2.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00H(H00H), C00M(H00M), C00P(H00P), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00Y(H00Y), C00Z(H00Z),
 C011(H011), C012(H012), C013(H013), C014(H014), C015(H015), C016(H016),
 C017(H017), C018(H018), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C),
 C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I),
 C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O),
 C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S), C01T(H01T), C01U(H01U)
;
_shelx_res_checksum              13916
_olex2_submission_special_instructions 'No special instructions were received'