A Chiral, Photoluminescent, and Spin-Canted {Cu(I)Re(IV)2}n Branched Chain.
Martínez-Lillo, José; Armentano, Donatella; Fortea-Pérez, Francisco R; Stiriba, Salah-Eddine; De Munno, Giovanni; Lloret, Francesc; Julve, Miguel; Faus, Juan; Inorganic chemistry 54 (2015) 4594–4596; doi:10.1021/acs.inorgchem.5b00502

data_4342974
_publ_section_title
;
 A Chiral, Photoluminescent, and Spin-Canted {Cu(I)Re(IV)2}n Branched
 Chain.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4594
_journal_page_last               4596
_journal_paper_doi               10.1021/acs.inorgchem.5b00502
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C13 H13 Cl9 Cu N7 O2 Re2'
_chemical_formula_weight         1054.29
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5927(15)
_cell_length_b                   10.561(2)
_cell_length_c                   30.457(6)
_cell_measurement_reflns_used    2780
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      45.6
_cell_measurement_theta_min      2.67
_cell_volume                     2763.9(9)
_computing_cell_refinement       'Bruker APEX'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.683
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1123
_diffrn_reflns_av_unetI/netI     0.0943
_diffrn_reflns_laue_measured_fraction_full 0.683
_diffrn_reflns_laue_measured_fraction_max 0.877
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            10847
_diffrn_reflns_point_group_measured_fraction_full 0.687
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         22.994
_diffrn_reflns_theta_min         2.675
_exptl_absorpt_coefficient_mu    10.397
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.534
_exptl_crystal_description       plate
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_refine_diff_density_max         4.000
_refine_diff_density_min         -2.792
_refine_diff_density_rms         0.410
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.19(5)
_refine_ls_extinction_coef       0.0038(7)
_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   1.074
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         3409
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0984
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0838P)^2^+302.5206P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2343
_refine_ls_wR_factor_ref         0.2408
_reflns_Friedel_coverage         0.755
_reflns_friedel_fraction_full    0.693
_reflns_friedel_fraction_max     0.913
_reflns_number_gt                3007
_reflns_number_total             3409
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00502_si_002.cif
_cod_data_source_block           re3pzcu
_cod_depositor_comments          'Adding full bibliography for 4342974.cif.'
_cod_database_code               4342974
_shelx_estimated_absorpt_t_min   0.159
_shelx_estimated_absorpt_t_max   0.903
_shelxl_version_number           2013-4
_shelx_res_checksum              28088
_shelx_hkl_checksum              9352