Solvothermal Syntheses and Physical Properties of Noncentrosymmetric Olefin‒Copper(I) Coordination Compounds
Ye, Qiong; Liu, Ming-Liang; Chen, Zi-Qi; Sun, Su-Wen; Xiong, Ren-Gen; Organometallics 31 (2012) 7862–; doi:10.1021/om300343j

data_4079034
_publ_section_title
;
 Solvothermal Syntheses and Physical Properties of Noncentrosymmetric
 Olefin--Copper(I) Coordination Compounds
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              7862
_journal_paper_doi               10.1021/om300343j
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C30 H48 Cl7 Cu4 N3'
_chemical_formula_weight         953.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   14.233(2)
_cell_length_b                   14.233(2)
_cell_length_c                   40.08(4)
_cell_measurement_temperature    293(2)
_cell_volume                     7032(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            23216
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    2.210
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         3735
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0707
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1144P)^2^+18.5193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1965
_refine_ls_wR_factor_ref         0.2032
_reflns_number_gt                3333
_reflns_number_total             3735
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300343j_si_001.cif
_cod_data_source_block           compound_1
_cod_original_sg_symbol_H-M      R3c
_cod_database_code               4079034