A triclinic polymorph of dicadmium divanadate(V)
Ould Saleck, Ahmed; Assani, Abderrazzak; Saadi, Mohamed; El Ammari, Lahcen; Acta Crystallographica Section E 69 (2013) i79–; doi:10.1107/S1600536813028869

data_2238816
_publ_section_title
;
 A triclinic polymorph of dicadmium divanadate(V)
;
_journal_coeditor_code           WM2776
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i79
_journal_paper_doi               10.1107/S1600536813028869
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'Cd2 V2 O7'
_chemical_formula_moiety         'Cd2 O7 V2'
_chemical_formula_structural     'Cd2 V2 O7'
_chemical_formula_sum            'Cd2 O7 V2'
_chemical_formula_weight         438.68
_chemical_name_systematic
;
Dicadmium divanadate(V)
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.3250(10)
_cell_angle_beta                 63.8980(10)
_cell_angle_gamma                80.1450(10)
_cell_formula_units_Z            2
_cell_length_a                   6.5974(2)
_cell_length_b                   6.8994(2)
_cell_length_c                   6.9961(2)
_cell_measurement_reflns_used    2717
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      33.13
_cell_measurement_theta_min      3.00
_cell_volume                     281.450(15)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       '\f and \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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0169
_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       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10113
_diffrn_reflns_theta_full        33.13
_diffrn_reflns_theta_max         33.13
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    10.650
_exptl_absorpt_correction_T_max  0.3759
_exptl_absorpt_correction_T_min  0.1636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.696
_refine_diff_density_min         -1.527
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         2134
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.0164
_refine_ls_R_factor_gt           0.0155
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0148P)^2^+0.2572P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0369
_refine_ls_wR_factor_ref         0.0374
_reflns_number_gt                2077
_reflns_number_total             2134
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2776.cif
_cod_data_source_block           I
_cod_original_cell_volume        281.450(14)
_cod_database_code               2238816