Dirubidium aquapentachlorochromate(III) and dicaesium aquapentachlorochromate(III)
Annika K. Eriksson; Barbara M. Casari; Langer, Vratislav; Acta Crystallographica Section C 60 (2004) i40–i42; doi:10.1107/S0108270104002987

data_2013914
_publ_section_title
;
 Dirubidium aquapentachlorochromate(III) and dicaesium
 aquapentachlorochromate(III)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i40
_journal_page_last               i42
_journal_paper_doi               10.1107/S0108270104002987
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'Rb2 [Cr Cl5 (H2 O)]'
_chemical_formula_moiety         'Rb2 Cr Cl5 O H2'
_chemical_formula_sum            'Cl5 Cr H2 O Rb2'
_chemical_formula_weight         418.21
_chemical_name_systematic
;
Rubidium aquapentachlorochromate(III)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   13.7558(2)
_cell_length_b                   9.74840(10)
_cell_length_c                   7.10740(10)
_cell_measurement_reflns_used    7643
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      32.93
_cell_measurement_theta_min      2.38
_cell_volume                     953.08(2)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT and SADABS (Sheldrick, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Siemens SMART 1K CCD area-detector'
_diffrn_measurement_method       '\w scans'
_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  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14988
_diffrn_reflns_theta_full        32.00
_diffrn_reflns_theta_max         32.92
_diffrn_reflns_theta_min         2.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.676
_exptl_absorpt_correction_T_max  0.7023
_exptl_absorpt_correction_T_min  0.3638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            red--violet
_exptl_crystal_density_diffrn    2.915
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rhombic octahedron'
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.972
_refine_diff_density_min         -1.868
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         1825
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0689P)^2^+0.3749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                1465
_reflns_number_total             1825
_reflns_threshold_expression     I>2\s~I~
_cod_data_source_file            bc1030.cif
_cod_data_source_block           I
_cod_database_code               2013914
_cod_database_fobs_code          2013914