Redetermination of MgCrO~4~·5H~2~O
Weil, Matthias; Acta Crystallographica Section E 69 (2013) i48–i49; doi:10.1107/S1600536813018588

data_2238316
_publ_section_title
;
 Redetermination of MgCrO~4~&#x00B7;5H~2~O
;
_journal_coeditor_code           BR2229
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i48
_journal_page_last               i49
_journal_paper_doi               10.1107/S1600536813018588
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'Mg Cr O4, 5H2 O'
_chemical_formula_structural     '[Mg (H2 O)4] (Cr O4) (H2 O)'
_chemical_formula_sum            'Cr H10 Mg O9'
_chemical_formula_weight         230.39
_chemical_name_systematic
;
Magnesium chromate(VI) pentahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     isomor
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.919(4)
_cell_angle_beta                 81.603(3)
_cell_angle_gamma                71.134(3)
_cell_formula_units_Z            2
_cell_length_a                   6.1467(3)
_cell_length_b                   6.3742(4)
_cell_length_c                   10.7048(6)
_cell_measurement_reflns_used    3623
_cell_measurement_temperature    296
_cell_measurement_theta_max      39.7315
_cell_measurement_theta_min      3.4505
_cell_volume                     383.92(4)
_computing_cell_refinement       'SAINT (Bruker, 2011)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT (Bruker, 2011)'
_computing_molecular_graphics    'ATOMS for Windows (Dowty, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w- and \f-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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10569
_diffrn_reflns_theta_full        37.50
_diffrn_reflns_theta_max         37.50
_diffrn_reflns_theta_min         3.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.586
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_correction_T_min  0.594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2011)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.993
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             236
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.166
_refine_diff_density_min         -0.722
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         4019
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0263P)^2^+0.1663P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0686
_reflns_number_gt                3340
_reflns_number_total             4019
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            br2229.cif
_cod_data_source_block           I
_cod_database_code               2238316
_cod_database_fobs_code          2238316