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_7239775
_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         'C10 H10 Fe, C20 H14'
_chemical_formula_sum            'C30 H24 Fe'
_chemical_formula_weight         440.34
_chemical_name_systematic        'Fc Trip'
_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                67.835(5)
_cell_angle_beta                 71.685(5)
_cell_angle_gamma                86.556(5)
_cell_formula_units_Z            2
_cell_length_a                   9.4217(5)
_cell_length_b                   10.3198(6)
_cell_length_c                   13.0913(6)
_cell_measurement_reflns_used    5563
_cell_measurement_temperature    293
_cell_measurement_theta_max      30.6760
_cell_measurement_theta_min      3.9570
_cell_volume                     1116.61(12)
_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 0.998
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_details
;
  1 omega    0.00   93.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597   37.0000  -60.0000 93

  2 omega   37.00   67.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597  -99.0000  -90.0000 30

  3 omega   35.00   67.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597  -99.0000 -180.0000 32

  4 omega  -18.00   67.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597  -99.0000   30.0000 85

  5 omega  -20.00   57.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597  -99.0000  120.0000 77

  6 omega  -42.00   51.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597  -37.0000  120.0000 93

  7 omega   35.00   63.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597  178.0000  120.0000 28

  8 omega   54.00   86.00   1.0000   38.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597  178.0000   30.0000 32
;
_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      -0.0242168000
_diffrn_orient_matrix_UB_12      0.0691612000
_diffrn_orient_matrix_UB_13      -0.0162688000
_diffrn_orient_matrix_UB_21      0.0635609000
_diffrn_orient_matrix_UB_22      0.0238596000
_diffrn_orient_matrix_UB_23      0.0076311000
_diffrn_orient_matrix_UB_31      0.0411109000
_diffrn_orient_matrix_UB_32      0.0134130000
_diffrn_orient_matrix_UB_33      -0.0589739000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13361
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.213
_diffrn_reflns_theta_min         3.021
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71328
_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    1.310
_exptl_crystal_description       prism
_exptl_crystal_F_000             460
_exptl_crystal_preparation       'Hexane chloroform'
_exptl_crystal_recrystallization_method 'Hexane Chlorofrom'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         7220
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0538
_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^)+(0.0656P)^2^+0.3085P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1533
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5288
_reflns_number_total             7220
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01734h2.cif
_cod_data_source_block           1
_cod_depositor_comments
;Adding full bibliography for 7239775--7239779.cif.

 Adding full bibliography for 7239775--7239779.cif.
;
_cod_original_cell_volume        1116.62(11)
_cod_database_code               7239775
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'c32 h26 n6 br2'
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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), C8(H8)
2.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C23(H23), C20(H20), C28(H28), C22(H22), C21(H21), C14(H14),
 C26(H26), C27(H27), C17(H17), C1(H1), C5(H5), C4(H4), C16(H16), C6(H6),
 C15(H15), C10(H10), C7(H7), C2(H2), C3(H3), C9(H9)
;
_shelx_res_checksum              93012
_olex2_submission_special_instructions 'No special instructions were received'