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_4079035
_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 H50 Br11 Cu8 N3 O'
_chemical_formula_weight         1856.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           146
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :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            3
_cell_length_a                   12.1250(9)
_cell_length_b                   12.1250(9)
_cell_length_c                   29.3362(17)
_cell_measurement_temperature    293(2)
_cell_volume                     3735.1(4)
_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  0.0764
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            12779
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    12.201
_exptl_crystal_density_diffrn    2.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2628
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.156
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         3813
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0708P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1243
_reflns_number_gt                3220
_reflns_number_total             3813
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300343j_si_001.cif
_cod_data_source_block           compound2
_cod_database_code               4079035