Caesium <i>cis</i>-tetrachloridodioxidorhenate(VII)
Hołyńska, Małgorzata; Lis, Tadeusz; Acta Crystallographica Section C 64 (2008) i18–i20; doi:10.1107/S0108270107067996

data_2016441
_publ_section_title
;
 Caesium <i>cis</i>-tetrachloridodioxidorhenate(VII)
;
_journal_coeditor_code           IZ3041
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i18
_journal_page_last               i20
_journal_paper_doi               10.1107/S0108270107067996
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Cs [Re Cl4 O2]'
_chemical_formula_moiety         'Cs + , Cl4 O2 Re -'
_chemical_formula_sum            'Cl4 Cs O2 Re'
_chemical_formula_weight         492.91
_chemical_name_systematic
;
Caesium cis-tetrachloridodioxidorhenate(VII)'
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.04(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.609(3)
_cell_length_b                   10.322(5)
_cell_length_c                   11.714(5)
_cell_measurement_reflns_used    9641
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      3
_cell_volume                     798.6(6)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics
;
XP in SHELXTL (Bruker, 1997) and DIAMOND (Brandenburg & Putz,
2005)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.800
_diffrn_measurement_device_type  'Oxford Diffraction XcaliburPX CCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0567
_diffrn_reflns_av_sigmaI/netI    0.1399
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14688
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         41.97
_diffrn_reflns_theta_min         4.98
_exptl_absorpt_coefficient_mu    20.977
_exptl_absorpt_correction_T_max  0.296
_exptl_absorpt_correction_T_min  0.164
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(ABSPACK and analytical correction; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.52
_refine_diff_density_min         -1.59
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.771
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         4462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.771
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0308
_refine_ls_wR_factor_ref         0.0339
_reflns_number_gt                2402
_reflns_number_total             4462
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            iz3041.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016441
_cod_database_fobs_code          2016441