A series of dinuclear cuprous iodide complexes chelated with 1,2-bis(diphenylphosphino)benzene derivatives: structural, photophysical and thermal properties
Li, Xiaoyue; Zhang, Juanye; Wei, Feng; Liu, Xiaochen; Liu, Zhiwei; Bian, Zuqiang; Huang, Chunhui; CrystEngComm 18 (2016) 4388–; doi:10.1039/C5CE02533H

data_7224847
_publ_section_title
;
 A series of dinuclear cuprous iodide complexes chelated with
 1,2-bis(diphenylphosphino)benzene derivatives: structural, photophysical
 and thermal properties
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              4388
_journal_paper_doi               10.1039/C5CE02533H
_journal_volume                  18
_journal_year                    2016
_chemical_compound_source        none
_chemical_formula_moiety         'C72 H56 Cu2 I2 P4, C H2 Cl2'
_chemical_formula_sum            'C73 H58 Cl2 Cu2 I2 P4'
_chemical_formula_weight         1510.85
_chemical_name_common            CuI(ph-dppb)2
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-03-01
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-03-02 deposited with the CCDC.
2016-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.970(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   24.271(2)
_cell_length_b                   14.1584(14)
_cell_length_c                   9.6410(9)
_cell_measurement_reflns_used    2119
_cell_measurement_temperature    180.01(10)
_cell_measurement_theta_max      22.6150
_cell_measurement_theta_min      3.7870
_cell_volume                     3272.5(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      180.01(10)
_diffrn_detector_area_resol_mean 5.1957
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
  1 omega  -23.00   52.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       10.8579   77.0000 -180.0000 75

  2 omega  -38.00   58.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.7954   77.0000   30.0000 96
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0018138000
_diffrn_orient_matrix_UB_12      -0.0204657000
_diffrn_orient_matrix_UB_13      0.0663435000
_diffrn_orient_matrix_UB_21      0.0031946000
_diffrn_orient_matrix_UB_22      0.0452839000
_diffrn_orient_matrix_UB_23      0.0315570000
_diffrn_orient_matrix_UB_31      -0.0293646000
_diffrn_orient_matrix_UB_32      0.0061227000
_diffrn_orient_matrix_UB_33      -0.0123874000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.1053
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6104
_diffrn_reflns_point_group_measured_fraction_full 0.779
_diffrn_reflns_point_group_measured_fraction_max 0.798
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.022
_diffrn_reflns_theta_min         2.927
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.815
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.118
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details
;
 Flack x determined using 1071 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.35(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         4626
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0379P)^2^+1.4548P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1248
_reflns_Friedel_coverage         0.541
_reflns_Friedel_fraction_full    0.572
_reflns_Friedel_fraction_max     0.587
_reflns_number_gt                3588
_reflns_number_total             4626
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce02533h3.cif
_cod_data_source_block           exp_6675
_cod_depositor_comments
'Adding full bibliography for 7224847--7224849.cif.'
_cod_database_code               7224847
_shelxl_version_number           2014-3
_chemical_oxdiff_formula         'Cu I P C H'
_shelx_estimated_absorpt_t_max   0.915
_shelx_estimated_absorpt_t_min   0.839
_reflns_odcompleteness_completeness 99.20
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: H37A(0.5) H37B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22),
  C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
 C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
;
_olex2_submission_special_instructions 'No special instructions were received'
_solvent_exptl_crystal_recrystallization_method dichloromethane,pentane