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_7239777
_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         'C20 H18 Fe2, 2(C20 H14)'
_chemical_formula_sum            'C60 H46 Fe2'
_chemical_formula_weight         878.67
_chemical_name_systematic        'Cocrystal 4'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 93.5820(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.93360(10)
_cell_length_b                   8.41050(10)
_cell_length_c                   28.5683(4)
_cell_measurement_reflns_used    6494
_cell_measurement_temperature    293
_cell_measurement_theta_max      71.0230
_cell_measurement_theta_min      5.1130
_cell_volume                     2142.32(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
  1 omega    4.00   30.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000   90.0000 26

  2 omega   41.00   69.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000   90.0000 28

  3 omega   53.00  101.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000  120.0000 48

  4 omega   87.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   37.0000  120.0000 91

  5 omega  120.00  165.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000   30.0000 45

  6 omega   95.00  163.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000  -30.0000 68

  7 omega   93.00  168.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000   60.0000 75

  8 omega   97.00  129.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000  -30.0000 32

  9 omega   25.00  124.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  150.0000 99

 10 omega   50.00   91.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -37.0000   60.0000 41

 11 omega   45.00   73.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -91.0000  -30.0000 28

 12 omega   47.00  142.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -91.0000    0.0000 95

 13 omega   59.00  102.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -113.0000 -164.0000 43

 14 omega   46.00   82.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -37.0000 -120.0000 36

 15 omega   35.00   93.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -60.0000 58

 16 omega   41.00  100.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000    0.0000 59

 17 omega   47.00   73.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000   90.0000 26

 18 omega   40.00  102.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000  120.0000 62

 19 omega   35.00   88.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  150.0000 53

 20 omega  -14.00   76.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -37.0000    0.0000 90

 21 omega   40.00  113.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -60.0000 73

 22 omega   39.00  109.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000  -90.0000 70

 23 omega   12.00   83.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   19.0000  -60.0000 71

 24 omega   -7.00   29.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000  -30.0000 36

 25 omega  -13.00   73.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000  -90.0000 86

 26 omega  -68.00  -13.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000  -30.0000 55
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1482245000
_diffrn_orient_matrix_UB_12      0.0500658000
_diffrn_orient_matrix_UB_13      0.0263689000
_diffrn_orient_matrix_UB_21      -0.0809047000
_diffrn_orient_matrix_UB_22      0.0122735000
_diffrn_orient_matrix_UB_23      0.0459333000
_diffrn_orient_matrix_UB_31      0.0365379000
_diffrn_orient_matrix_UB_32      -0.1758003000
_diffrn_orient_matrix_UB_33      0.0107318000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            13762
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        66.9682
_diffrn_reflns_theta_max         71.287
_diffrn_reflns_theta_min         3.100
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.734
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_preparation       'CHCl3 Hexane'
_exptl_crystal_recrystallization_method 'CHCl3 Hexane'
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0990P)^2^+0.1780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1397
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3679
_reflns_number_total             4112
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01734h2.cif
_cod_data_source_block           5
_cod_depositor_comments
;Adding full bibliography for 7239775--7239779.cif.

 Adding full bibliography for 7239775--7239779.cif.
;
_cod_original_cell_volume        2142.31(5)
_cod_database_code               7239777
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C12(H12)
2.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C29(H29), C17(H17), C20(H20), C23(H23), C14(H14), C10(H10), C5(H5),
 C22(H22), C21(H21), C2(H2), C27(H27), C28(H28), C9(H9), C16(H16), C8(H8),
 C6(H6), C15(H15), C4(H4), C7(H7), C3(H3)
;
_shelx_res_checksum              85266
_olex2_submission_special_instructions 'No special instructions were received'