Copper(I)-Rhenate Hybrids: Syntheses, Structures, and Optical Properties
Haisheng Lin; Paul A. Maggard; Inorganic Chemistry 46 (2007) 1283–1290; doi:10.1021/ic061767g

data_4307225
_publ_section_title
;
Copper(I)-Rhenate Hybrids: Syntheses, Structures, and Optical Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1283
_journal_page_last               1290
_journal_paper_doi               10.1021/ic061767g
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C6.67 H4 Cu N0.67 O2.67 Re0.33'
_chemical_formula_weight         261.71
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 101.371(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   8.2533(18)
_cell_length_b                   6.8406(18)
_cell_length_c                   18.256(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1010.5(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9465
_diffrn_reflns_theta_full        28.84
_diffrn_reflns_theta_max         28.84
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    9.140
_exptl_crystal_density_diffrn    2.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             744
_refine_diff_density_max         2.090
_refine_diff_density_min         -1.930
_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   0.633(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4614
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0625P)^2^+0.1817P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                4456
_reflns_number_total             4614
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061767gsi20060918_103344.cif
_cod_data_source_block           Cu3ReO4q6c
_cod_original_cell_volume        1010.4(5)
_cod_database_code               4307225