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_7239779
_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         'C28 H24 Fe, C20 H14'
_chemical_formula_sum            'C48 H38 Fe'
_chemical_formula_weight         670.63
_chemical_name_systematic        TripPCPfc
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                 104.262(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9500(4)
_cell_length_b                   28.507(2)
_cell_length_c                   15.5007(8)
_cell_measurement_reflns_used    3195
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      65.6080
_cell_measurement_theta_min      4.2690
_cell_volume                     3404.7(4)
_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 0.988
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details
;
  1 omega   17.00   61.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -90.0000 44

  2 omega   51.00   91.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   37.0000 -180.0000 40

  3 omega   38.00   69.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -37.0000 -180.0000 31

  4 omega   47.00  104.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000 -150.0000 57

  5 omega   91.00  116.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -60.0000 25

  6 omega  101.00  134.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -30.0000 33

  7 omega   74.00  102.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000   60.0000 28

  8 omega   65.00   92.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000    0.0000 27

  9 omega   66.00   93.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -30.0000 27

 10 omega   50.00   98.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000  -60.0000 48

 11 omega   52.00   93.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -120.0000 41

 12 omega   79.00  178.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   25.0000  -60.0000 99

 13 omega  122.00  171.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000 -150.0000 49

 14 omega  145.00  173.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -180.0000 28

 15 omega  102.00  175.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -60.0000 73

 16 omega   95.00  172.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   50.0000    0.0000 77

 17 omega   57.00   85.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -37.0000  120.0000 28

 18 omega   38.00   81.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -37.0000   60.0000 43

 19 omega   40.00   81.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -30.0000 41

 20 omega   32.00  121.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   37.0000 -120.0000 89

 21 omega   48.00  146.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -91.0000 -150.0000 98

 22 omega   45.00  105.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000   30.0000 60

 23 omega   53.00  107.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   60.0000 54

 24 omega   51.00  116.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  150.0000 65

 25 omega   16.00   65.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000   90.0000 49

 26 omega  -12.00   36.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -77.0000  -60.0000 48

 27 omega   38.00   77.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000  -90.0000 39

 28 omega  -15.00   79.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -37.0000  -60.0000 94

 29 omega   38.00  118.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000   90.0000 80

 30 omega  -19.00    9.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000 -180.0000 28

 31 omega  -26.00   30.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000  -60.0000 56

 32 omega  -18.00   15.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -90.0000 33

 33 omega  -40.00    9.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  103.0000   79.0000 49

 34 omega  -66.00  -37.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000  -60.0000 29

 35 omega  -67.00  -38.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000 -180.0000 29
;
_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      0.0483958000
_diffrn_orient_matrix_UB_12      -0.0454596000
_diffrn_orient_matrix_UB_13      -0.0137459000
_diffrn_orient_matrix_UB_21      -0.0902845000
_diffrn_orient_matrix_UB_22      -0.0252047000
_diffrn_orient_matrix_UB_23      -0.0307435000
_diffrn_orient_matrix_UB_31      -0.0044848000
_diffrn_orient_matrix_UB_32      0.0149850000
_diffrn_orient_matrix_UB_33      -0.0941992000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0946
_diffrn_reflns_av_unetI/netI     0.0811
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23737
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        66.9682
_diffrn_reflns_theta_max         72.124
_diffrn_reflns_theta_min         5.509
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.800
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67892
_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    1.308
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_preparation       CHCl3Hexane
_exptl_crystal_recrystallization_method CHCl3hexane
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.031
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1747
_refine_ls_R_factor_gt           0.1158
_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^)+(0.1683P)^2^+5.1133P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3075
_refine_ls_wR_factor_ref         0.3614
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3490
_reflns_number_total             6536
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01734h2.cif
_cod_data_source_block           4
_cod_depositor_comments
;Adding full bibliography for 7239775--7239779.cif.

 Adding full bibliography for 7239775--7239779.cif.
;
_cod_original_cell_volume        3404.6(4)
_cod_database_code               7239779
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.376
_shelx_estimated_absorpt_t_min   0.312
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C11(H11), C8(H8), C6(H6), C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C47(H47A,H47B), C39(H39A,H39B), C40(H40A,H40B)
2.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C20(H20), C38(H38), C23(H23), C45(H45), C21(H21), C29(H29),
 C35(H35), C22(H22), C14(H14), C27(H27), C46(H46), C42(H42), C17(H17), C43(H43),
  C28(H28), C36(H36), C15(H15), C5(H5), C3(H3), C16(H16), C2(H2), C9(H9),
 C4(H4), C10(H10)
;
_shelx_res_checksum              52529
_olex2_submission_special_instructions 'No special instructions were received'