Trinuclear-based Copper(I) Pyrazolate Polymers: Effect of Trimer π-Acid...Halide/Pseudohalide Interactions on the Supramolecular Structure and Phosphorescence
Lei Hou; Wen-Juan Shi; Yao-Yu Wang; Hai-Hua Wang; Lin Cui; Peng-Xiang Chen; Qi-Zhen Shi; Inorganic Chemistry 50 (2011) 261–270; doi:10.1021/ic101901w

data_4324129
_publ_section_title
;
 Trinuclear-based Copper(I) Pyrazolate Polymers: Effect of Trimer
 \p-Acid...Halide/Pseudohalide Interactions on the Supramolecular
 Structure and Phosphorescence
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              261
_journal_page_last               270
_journal_paper_doi               10.1021/ic101901w
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C39 H45 Cu4 N11 S'
_chemical_formula_weight         954.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.090(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8096(8)
_cell_length_b                   19.0144(12)
_cell_length_c                   15.8329(10)
_cell_measurement_reflns_used    2261
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.83
_cell_measurement_theta_min      2.57
_cell_volume                     4156.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0682
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19170
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    2.112
_exptl_absorpt_correction_T_max  0.7857
_exptl_absorpt_correction_T_min  0.7287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         7853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0779P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1760
_reflns_number_gt                3799
_reflns_number_total             7853
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101901w_si_002_4.cif
_cod_data_source_block           complex_4
_cod_database_code               4324129