Metahewettite, Ca(V5+6O16)(H2O)3, from Hodzha-Rushnai-Mazar, southern Kirgizia: occurrence and crystal structure
Mark A. Cooper; Frank C. Hawthorne; Vladimir Y. Karpenko; Leonid A. Pautov; Atali A. Agakhanov; Journal of GeoSciences 59 (2014) 159–168; doi:10.3190/jgeosci.167

data_1566329
_publ_section_title
;
 Metahewettite, Ca(V5+6O16)(H2O)3, from Hodzha-Rushnai-Mazar, southern
 Kirgizia: occurrence and crystal structure
;
_journal_name_full               'Journal of GeoSciences'
_journal_page_first              159
_journal_page_last               168
_journal_paper_doi               10.3190/jgeosci.167
_journal_volume                  59
_journal_year                    2014
_chemical_formula_sum            'Ca H6 O19 V6'
_chemical_formula_weight         655.77
_space_group_IT_number           12
_space_group_name_Hall           '-A 2y'
_space_group_name_H-M_alt        'A 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 118.538(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.208(5)
_cell_length_b                   3.6011(15)
_cell_length_c                   18.358(7)
_cell_measurement_temperature    293(2)
_cell_volume                     709.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4091
_diffrn_reflns_theta_full        30.10
_diffrn_reflns_theta_max         30.10
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    4.263
_exptl_crystal_density_diffrn    3.072
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             632
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.0006(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0244
_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^)+(0.0242P)^2^+2.4445P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0667
_reflns_number_gt                1047
_reflns_number_total             1182
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jgeosci.167_cooper_metahewettite.CIF
_cod_data_source_block           metahew
_cod_original_formula_sum        'H6 Ca O19 V6'
_cod_database_code               1566329