NaIn(CrO~4~)~2~·2H~2~O, the first indium(III) member of the kröhnkite family
Kolitsch, Uwe; Acta Crystallographica Section C 62 (2006) i35–i37; doi:10.1107/S0108270106012996

data_2015315
_publ_section_title
;
 NaIn(CrO~4~)~2~&#x00B7;2H~2~O, the first indium(III) member of the
 kr\"ohnkite family
;
_journal_coeditor_code           IZ3003
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i35
_journal_page_last               i37
_journal_paper_doi               10.1107/S0108270106012996
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Na In (Cr O4)2 , 2H2 O'
_chemical_formula_structural     'Na In (Cr O4)2 , 2H2 O'
_chemical_formula_sum            'Cr2 H4 In Na O10'
_chemical_formula_weight         405.84
_chemical_name_common            'sodium indium chromate hydrate'
_chemical_name_systematic
;
sodium indium(III) chromate(VI) dihydrate
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 113.78(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.741(2)
_cell_length_b                   5.5670(10)
_cell_length_c                   7.4970(10)
_cell_measurement_reflns_used    806
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.45
_cell_measurement_theta_min      2.04
_cell_volume                     410.23(15)
_computing_cell_refinement       'SCALEPACK (Otwinowski <i>et al.</i>,  2003)'
_computing_data_collection       'COLLECT (Nonius, 2004)'
_computing_data_reduction
'SCALEPACK and DENZO (Otwinowski <i>et al.</i>,  2003)'
_computing_molecular_graphics
;
ATOMS (Dowty, 1999) and ORTEP-3 for Windows (Farrugia, 1997)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0154
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1474
_diffrn_reflns_theta_full        32.49
_diffrn_reflns_theta_max         32.49
_diffrn_reflns_theta_min         4.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.477
_exptl_absorpt_correction_T_max  0.8984
_exptl_absorpt_correction_T_min  0.7347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(SCALEPACK; Otwinowski <i>et al.</i>,  2003)'
_exptl_crystal_colour            orange--yellow
_exptl_crystal_density_diffrn    3.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.117
_refine_diff_density_min         -0.896
_refine_ls_extinction_coef       0.0040(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         804
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0236
_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^)+(0.03P)^2^+1.25P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0596
_reflns_number_gt                708
_reflns_number_total             804
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            iz3003.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2015315
_cod_database_fobs_code          2015315