Zirconium dihydroxide chromate
Casari, Barbara M.; Langer, Vratislav; Acta Crystallographica Section C 56 (2000) e36–e37; doi:10.1107/S0108270100000421

data_2010669
_publ_section_title
;
 Zirconium dihydroxide chromate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e36
_journal_page_last               e37
_journal_paper_doi               10.1107/S0108270100000421
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'Zr (O H)2 Cr O4'
_chemical_formula_moiety         'Zr 4+, (HO -)2, CrO4 2-'
_chemical_formula_sum            'Cr H2 O6 Zr'
_chemical_formula_weight         241.23
_chemical_name_systematic
;
Zirconium dihydroxide chromate
;
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   6.87090(10)
_cell_length_b                   6.87090(10)
_cell_length_c                   29.0432(2)
_cell_measurement_reflns_used    5231
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33
_cell_measurement_theta_min      2
_cell_volume                     1371.11(3)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction
'SAINT (Siemens, 1995) and SADABS (Sheldrick, 1996)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXTL (Bruker, 1997)'
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .977
_diffrn_measured_fraction_theta_max .977
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .035
_diffrn_reflns_av_sigmaI/netI    .0221
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            4914
_diffrn_reflns_theta_full        33.03
_diffrn_reflns_theta_max         33.03
_diffrn_reflns_theta_min         2.81
_diffrn_standards_decay_%
'checked by recollecting the first 50 frames;  0 '
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.590
_exptl_absorpt_correction_T_max  .838
_exptl_absorpt_correction_T_min  .657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Square plate'
_exptl_crystal_F_000             1331
_exptl_crystal_size_max          .10
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .04
_refine_diff_density_max         .801
_refine_diff_density_min         -1.021
_refine_ls_extinction_coef       .00063(15)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         731
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          .031
_refine_ls_R_factor_gt           .025
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0379P)^2^+5.9927P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .070
_reflns_number_gt                638
_reflns_number_total             731
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qb0152.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_database_code               2010669
_cod_database_fobs_code          2010669