A new strategy to synthesize three-coordinate mononuclear copper(I) halide complexes containing bulky terphenyl bidentate phosphine ligand and their luminescent properties
Liu, Li; Liu, Li Ping; Zhang, Rui; Zhong, Xinxin; Li, Fa-Bao; Wang, Lei; Wong, Wai-Yeung Raymond; Li, Guanghua; Cong, Hengjiang; Alharbi, Njud S.; Zhao, Yi; New Journal of Chemistry 43 (2019) 3390–3399; doi:10.1039/C8NJ05605F

data_7058119
_publ_section_title
;
 A new strategy to synthesize three-coordinate mononuclear copper(I)
 halide complexes containing bulky terphenyl bidentate phosphine ligand
 and their luminescent properties
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3390
_journal_page_last               3399
_journal_paper_doi               10.1039/C8NJ05605F
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C50 H48 Br Cl4 Cu P2'
_chemical_formula_weight         996.07
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2017-12-19 deposited with the CCDC.
2019-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                97.728(2)
_cell_angle_beta                 97.484(2)
_cell_angle_gamma                96.348(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7178(7)
_cell_length_b                   11.1415(8)
_cell_length_c                   20.0783(14)
_cell_measurement_reflns_used    5377
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.59
_cell_measurement_theta_min      2.26
_cell_volume                     2335.5(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-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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  0.0408
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26627
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.704
_diffrn_reflns_theta_min         1.988
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.654
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2012/1 (Bruker,2012)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      ?
_exptl_crystal_description       stick
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.338
_refine_diff_density_min         -1.445
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         12019
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0570
_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^)+(0.0800P)^2^+1.6453P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1611
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7886
_reflns_number_total             12019
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj05605f2.cif
_cod_data_source_block           x_a
_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 
;
_cod_database_code               7058119
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.826
_shelx_estimated_absorpt_t_max   0.937
_shelx_res_checksum              11460