The First Vanadate-Carbonate, K2Mn3(VO4)2(CO3): Crystal Structure and Physical Properties
Olga V. Yakubovich; Ekaterina V. Yakovleva; Alexey N. Golovanov; Anatoly S. Volkov; Olga S. Volkova; Elena A. Zvereva; Olga V. Dimitrova; Alexander N. Vasiliev; Inorganic Chemistry 52 (2013) 1538–1543; doi:10.1021/ic302333e

data_4333726
_publ_section_title
;
 The First Vanadate-Carbonate, K2Mn3(VO4)2(CO3): Crystal Structure and
 Physical Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1538
_journal_page_last               1543
_journal_paper_doi               10.1021/ic302333e
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C Mn3 O11 V2, 2(K) '
_chemical_formula_sum            'C K2 Mn3 O11 V2'
_chemical_formula_weight         532.91
_chemical_name_common            'potassiun manganese vanadate carbonate'
_chemical_name_systematic
;
 Dipotassium trimanganese bivanadate carbonate
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-12-17 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   5.20130(10)
_cell_length_b                   5.20130(10)
_cell_length_c                   22.4066(3)
_cell_measurement_reflns_used    1012
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.8
_cell_volume                     524.965(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics    'Dimond (Brandenburg, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  Xcalibur-S
_diffrn_measurement_method       \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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0119
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            9623
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    6.069
_exptl_absorpt_correction_T_max  0.737
_exptl_absorpt_correction_T_min  0.535
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.371
_exptl_crystal_description       'hexagonal prismatic'
_exptl_crystal_F_000             506
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.568
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.568
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0222
_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^)+(0.0230P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0563
_reflns_number_gt                530
_reflns_number_total             535
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic302333e_si_001.cif
_cod_data_source_block           7218
_cod_original_cell_volume        524.97(2)
_cod_database_code               4333726