Polynuclear Cu(i) and Ag(i) phosphine complexes containing multi-dentate polytopic ligands: syntheses, crystal structures and photoluminescence properties.
Xiang, Jing; Cheng, Shun-Cheung; Jin, Xin-Xin; Su, Qian-Qian; Zhou, Xin; Chu, Wing-Kin; Leung, Chi-Fai; Ko, Chi-Chiu; Dalton transactions (Cambridge, England : 2003) 48 (2019) 741–750; doi:10.1039/c8dt03377c

data_7048376
_publ_section_title
;
 Polynuclear Cu(i) and Ag(i) phosphine complexes containing multi-dentate
 polytopic ligands: syntheses, crystal structures and photoluminescence
 properties.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              741
_journal_page_last               750
_journal_paper_doi               10.1039/c8dt03377c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C172 H136 Cl4 Cu4 N8 O16 P8'
_chemical_formula_weight         3214.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-11-22 deposited with the CCDC.
2018-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.375(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.5029(17)
_cell_length_b                   17.2977(8)
_cell_length_c                   23.2218(17)
_cell_measurement_reflns_used    6498
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      55.0950
_cell_measurement_theta_min      3.3830
_cell_volume                     7867.5(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.1281
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_unetI/netI     0.1278
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -20
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_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40840
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.246
_diffrn_reflns_theta_max         67.246
_diffrn_reflns_theta_min         3.301
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.534
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       block
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
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_refine_diff_density_max         0.639
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_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2091
_refine_ls_number_reflns         19497
_refine_ls_number_restraints     6637
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.1481
_refine_ls_R_factor_gt           0.0768
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0782P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.2011
_reflns_Friedel_coverage         0.931
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                10060
_reflns_number_total             19497
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03377c2.cif
_cod_data_source_block           exp_7009
_cod_depositor_comments
'Adding full bibliography for 7048372--7048377.cif.'
_cod_original_cell_volume        7867.4(11)
_cod_database_code               7048376
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.823
_shelx_estimated_absorpt_t_max   0.843
_shelx_res_checksum              90503