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_7048374
_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            'C60 H47 Ag2 N10 P3'
_chemical_formula_weight         1216.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-10-15 deposited with the CCDC.
2018-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.460(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.6274(4)
_cell_length_b                   14.2329(5)
_cell_length_c                   25.1211(8)
_cell_measurement_reflns_used    5416
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.0780
_cell_measurement_theta_min      3.6040
_cell_volume                     5434.0(3)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.1173
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19833
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.249
_diffrn_reflns_theta_max         67.249
_diffrn_reflns_theta_min         2.908
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.007
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_description       block
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         9709
_refine_ls_number_restraints     1932
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0630
_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^)+(0.0147P)^2^+11.1158P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1331
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6318
_reflns_number_total             9709
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03377c2.cif
_cod_data_source_block           exp_7353
_cod_depositor_comments
'Adding full bibliography for 7048372--7048377.cif.'
_cod_database_code               7048374
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.604
_shelx_estimated_absorpt_t_max   0.640
_shelx_res_checksum              55768