The high-pressure form of cadmium vanadate, CdV~2~O~6~
Belik, Alexei A.; Mironov, Andrei V.; Shpanchenko, Roman V.; Takayama-Muromachi, Eiji; Acta Crystallographica Section C 63 (2007) i37–i39; doi:10.1107/S0108270107017623

data_2016016
_publ_section_title
;
 The high-pressure form of cadmium vanadate, CdV~2~O~6~
;
_journal_coeditor_code           BC3043
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i37
_journal_page_last               i39
_journal_paper_doi               10.1107/S0108270107017623
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Cd V2 O6'
_chemical_formula_moiety         'Cd O6 V2'
_chemical_formula_structural     'Cd V2 O6'
_chemical_formula_sum            'Cd O6 V2'
_chemical_formula_weight         310.29
_chemical_name_common            'cadmium vanadate'
_chemical_name_systematic
;
cadmium divanadium hexaoxide
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2bc 2n'
_symmetry_space_group_name_H-M   'P n a b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.9495(6)
_cell_length_b                   5.6949(7)
_cell_length_c                   14.1692(17)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293
_cell_measurement_theta_max      24.15
_cell_measurement_theta_min      18.51
_cell_volume                     399.39(8)
_computing_cell_refinement       'CAD-4 Manual'
_computing_data_collection       'CAD-4 Manual (Enraf--Nonius, 1988)'
_computing_data_reduction        'JANA2000 (Pet\<r\'i\<cek & Du\<sek, 2000)'
_computing_molecular_graphics    'ATOMS for Windows (Dowty, 1998)'
_computing_publication_material  JANA2000
_computing_structure_refinement  JANA2000
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>,  2000)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'equatorial mounted graphite'
_diffrn_radiation_source         'X-ray sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4388
_diffrn_reflns_theta_full        45.95
_diffrn_reflns_theta_max         45.95
_diffrn_reflns_theta_min         2.88
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    9.79
_exptl_absorpt_correction_T_max  0.565
_exptl_absorpt_correction_T_min  0.314
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(JANA2000; Pet\<r\'i\<cek & Du\<sek, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.1587
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.49
_refine_ls_extinction_coef       0.099926
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.19
_refine_ls_number_parameters     43
_refine_ls_number_reflns         1349
_refine_ls_R_factor_all          0.0162
_refine_ls_R_factor_gt           0.0162
_refine_ls_shift/su_max          0.0016
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.000324F^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0282
_refine_ls_wR_factor_ref         0.0282
_reflns_number_gt                1349
_reflns_number_total             1727
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bc3043.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2016016
_cod_database_fobs_code          2016016