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_7239778
_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         'C11 H10 Fe O, C20 H14'
_chemical_formula_sum            'C31 H24 Fe O'
_chemical_formula_weight         468.35
_chemical_name_systematic        TripFccho
_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                70.641(10)
_cell_angle_beta                 71.847(11)
_cell_angle_gamma                89.794(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6767(12)
_cell_length_b                   10.3972(12)
_cell_length_c                   12.9455(15)
_cell_measurement_reflns_used    2481
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.7440
_cell_measurement_theta_min      3.5150
_cell_volume                     1160.4(3)
_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(2)
_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 0.902
_diffrn_measurement_details
;
  1 omega   -5.00   93.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597   77.0000 -150.0000 98

  2 omega  -45.00   58.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597  -26.0000   50.0000 103

  3 omega  -47.00   47.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597  -37.0000  -30.0000 94

  4 omega    1.00   77.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597   77.0000  -60.0000 76

  5 omega    2.00   34.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597   77.0000   30.0000 32

  6 omega   70.00   95.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597   77.0000   30.0000 25

  7 omega  -13.00   37.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597  -99.0000 -180.0000 50

  8 omega   14.00   67.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3597  -99.0000   90.0000 53
;
_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      0.0345819000
_diffrn_orient_matrix_UB_12      0.0665759000
_diffrn_orient_matrix_UB_13      -0.0144064000
_diffrn_orient_matrix_UB_21      0.0584845000
_diffrn_orient_matrix_UB_22      -0.0293396000
_diffrn_orient_matrix_UB_23      0.0182131000
_diffrn_orient_matrix_UB_31      0.0375294000
_diffrn_orient_matrix_UB_32      0.0010955000
_diffrn_orient_matrix_UB_33      -0.0569438000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1015
_diffrn_reflns_av_unetI/netI     0.1430
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15015
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.303
_diffrn_reflns_theta_min         3.171
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23600
_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    1.340
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.467
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         7481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.2121
_refine_ls_R_factor_gt           0.1203
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3157
_refine_ls_wR_factor_ref         0.3924
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2885
_reflns_number_total             7481
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01734h2.cif
_cod_data_source_block           2
_cod_depositor_comments
;Adding full bibliography for 7239775--7239779.cif.

 Adding full bibliography for 7239775--7239779.cif.
;
_cod_database_code               7239778
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.829
_shelx_estimated_absorpt_t_min   0.785
_reflns_odcompleteness_completeness 99.82
_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)
2.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C20(H20), C26(H26), C23(H23), C14(H14), C5(H5), C21(H21), C2(H2),
 C17(H17), C8(H8), C27(H27), C28(H28), C15(H15), C3(H3), C22(H22), C4(H4),
 C16(H16), C6(H6), C7(H7), C9(H9), C10(H10), C31(H31)
;
_shelx_res_checksum              77159
_olex2_submission_special_instructions 'No special instructions were received'