Calcium chloride rhenate(VII) dihydrate
Jarek, Urszula; Hołyńska, Małgorzata; Ślepokura, Katarzyna; Lis, Tadeusz; Acta Crystallographica Section C 63 (2007) i77–i79; doi:10.1107/S0108270107037456

data_2016137
_publ_section_title
;
 Calcium chloride rhenate(VII) dihydrate
;
_journal_coeditor_code           FA3099
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i77
_journal_page_last               i79
_journal_paper_doi               10.1107/S0108270107037456
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Ca Cl (Re O4), 2H2 O'
_chemical_formula_moiety         'Ca Cl O4 Re, 2(H2 O)'
_chemical_formula_sum            'Ca Cl H4 O6 Re'
_chemical_formula_weight         361.76
_chemical_name_systematic
;
Calcium chloride rhenate(VII) dihydrate
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.009(2)
_cell_length_b                   14.148(4)
_cell_length_c                   6.656(2)
_cell_measurement_reflns_used    7496
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      2
_cell_volume                     660.0(3)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'XP (Bruker, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Kuma KM-4 CCD'
_diffrn_measurement_method       '\w & \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8292
_diffrn_reflns_theta_full        37.50
_diffrn_reflns_theta_max         37.50
_diffrn_reflns_theta_min         5.21
_exptl_absorpt_coefficient_mu    19.5
_exptl_absorpt_correction_T_max  0.423
_exptl_absorpt_correction_T_min  0.265
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.32
_refine_diff_density_min         -2.60
_refine_ls_extinction_coef       0.0091(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         985
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0176
_refine_ls_R_factor_gt           0.0155
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0203P)^2^+0.5702P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0368
_refine_ls_wR_factor_ref         0.0373
_reflns_number_gt                935
_reflns_number_total             985
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            fa3099.cif
_cod_data_source_block           I
_cod_database_code               2016137
_cod_database_fobs_code          2016137