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_7224849
_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_formula_moiety         'C68 H54 Cu2 I2 N2 P4'
_chemical_formula_sum            'C68 H54 Cu2 I2 N2 P4'
_chemical_formula_weight         1404.00
_chemical_name_common            '[Cu(\m-I)Pr-dppb]2'
_chemical_name_systematic
'4-pyrrolyl-1,2-bis(diphenylphosphino)benzene copper(I) iodine'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2015-11-13
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2015-12-21 deposited with the CCDC.
2016-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                110.055(3)
_cell_angle_beta                 104.744(3)
_cell_angle_gamma                97.913(3)
_cell_formula_units_Z            2
_cell_length_a                   13.6302(6)
_cell_length_b                   13.8186(5)
_cell_length_c                   18.0831(7)
_cell_measurement_reflns_used    7307
_cell_measurement_temperature    100.1(2)
_cell_measurement_theta_max      28.4070
_cell_measurement_theta_min      3.2040
_cell_volume                     2997.7(2)
_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  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      100.1(2)
_diffrn_detector_area_resol_mean 10.3914
_diffrn_measured_fraction_theta_full 0.9913
_diffrn_measured_fraction_theta_max 0.9913
_diffrn_measurement_details
;
  1 omega  -20.00   53.00   1.0000    1.6600
omega____ theta____ kappa____ phi______ frames
    -       10.5454  -99.0000   90.0000 73

  2 omega  -84.00   14.00   1.0000    1.6600
omega____ theta____ kappa____ phi______ frames
    -      -11.6392  -57.0000 -180.0000 98

  3 omega  -41.00   54.00   1.0000    1.6600
omega____ theta____ kappa____ phi______ frames
    -      -11.6392   57.0000  -30.0000 95
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0415583000
_diffrn_orient_matrix_UB_12      -0.0234560000
_diffrn_orient_matrix_UB_13      0.0110320000
_diffrn_orient_matrix_UB_21      -0.0269751000
_diffrn_orient_matrix_UB_22      -0.0479496000
_diffrn_orient_matrix_UB_23      -0.0351287000
_diffrn_orient_matrix_UB_31      0.0250989000
_diffrn_orient_matrix_UB_32      0.0182077000
_diffrn_orient_matrix_UB_33      -0.0243467000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21053
_diffrn_reflns_theta_full        26.0223
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.11
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.889
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91922
_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    1.5553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1400.9197
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.1392
_refine_diff_density_min         -0.8505
_refine_diff_density_rms         0.1896
_refine_ls_d_res_high            0.8100
_refine_ls_d_res_low             6.5410
_refine_ls_goodness_of_fit_ref   1.0742
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    108
_refine_ls_number_parameters     702
_refine_ls_number_reflns         11696
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0742
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0230P)^2^+0.0234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0786
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              15
_reflns_limit_k_min              -17
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                8929
_reflns_number_total             11696
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c5ce02533h2.cif
_cod_data_source_block           exp_6070
_cod_depositor_comments
'Adding full bibliography for 7224847--7224849.cif.'
_cod_database_code               7224849
_chemical_oxdiff_formula         'Cu P C N H'
_reflns_odcompleteness_completeness 99.13
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31),
 C32(H32), C33(H33), C34(H34), C37(H37), C38(H38), C40(H40), C41(H41), C42(H42),
  C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
 C52(H52), C53(H53), C54(H54), C55(H55), C57(H57), C58(H58), C59(H59), C60(H60),
  C61(H61), C63(H63), C64(H64), C65(H65), C66(H66), C67(H67), C69(H69)
;
_olex2_submission_special_instructions 'No special instructions were received'