Syntheses and photoluminescence of copper(i) halide complexes containing dimethylthiophene bidentate phosphine ligands
Wei, Qiong; Chen, Hong-Ting; Liu, Li; Zhong, Xin-Xin; Wang, Lei; Li, Fa-Bao; Cong, Heng-Jiang; Wong, Wai-Yeung; Alamry, Khalid A.; Qin, Hai-Mei; New Journal of Chemistry 43 (2019) 13408–; doi:10.1039/C9NJ01417A

data_7058666
_publ_section_title
;
 Syntheses and photoluminescence of copper(i) halide complexes containing
 dimethylthiophene bidentate phosphine ligands
;
_journal_issue                   34
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13408
_journal_paper_doi               10.1039/C9NJ01417A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C183 H161 Br6 Cl2 Cu6 N P12 S6'
_chemical_formula_weight         3869.72
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-07-16 deposited with the CCDC.    2019-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.3505(12)
_cell_length_b                   34.2762(18)
_cell_length_c                   45.692(3)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.68
_cell_measurement_theta_min      2.33
_cell_volume                     35004(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEX-Duo CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1080
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            194217
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.269
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.349
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2012/1 (Bruker,2012)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             15680
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.495
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1934
_refine_ls_number_reflns         30810
_refine_ls_number_restraints     174
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.1258
_refine_ls_R_factor_gt           0.0663
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0404P)^2^+188.8236P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1573
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18729
_reflns_number_total             30810
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj01417a2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7058664--7058666.cif.
;
_cod_database_code               7058666
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.477
_shelx_estimated_absorpt_t_max   0.735
_shelx_res_checksum              26954