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_4307224
_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            'C4 H4 Cu N2 O4 Re'
_chemical_formula_weight         393.83
_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                 102.161(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9717(11)
_cell_length_b                   11.9277(17)
_cell_length_c                   8.4298(12)
_cell_measurement_temperature    193(2)
_cell_volume                     783.55(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4688
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         4.22
_exptl_absorpt_coefficient_mu    18.121
_exptl_absorpt_correction_T_max  0.2645
_exptl_absorpt_correction_T_min  0.0489
_exptl_crystal_density_diffrn    3.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.662
_refine_diff_density_min         -2.265
_refine_diff_density_rms         0.479
_refine_ls_extinction_coef       0.0058(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0556
_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^)+(0.1147P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1501
_refine_ls_wR_factor_ref         0.1521
_reflns_number_gt                1593
_reflns_number_total             1699
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061767gsi20060918_103329.cif
_cod_data_source_block           CuReo4pyz
_cod_database_code               4307224