Single crystal neutron and magnetic measurements of Rb<sub>2</sub>Mn<sub>3</sub>(VO<sub>4</sub>)<sub>2</sub>CO<sub>3</sub> and K<sub>2</sub>Co<sub>3</sub>(VO<sub>4</sub>)<sub>2</sub>CO<sub>3</sub> with mixed honeycomb and triangular magnetic lattices.
Smith Pellizzeri, Tiffany M.; Sanjeewa, Liurukara D.; Pellizzeri, Steven; McMillen, Colin D.; Garlea, V. Ovidiu; Ye, Feng; Sefat, Athena S.; Kolis, Joseph W.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 4323–4335; doi:10.1039/c9dt03389k

data_7703427
_publ_section_title
;
 Single crystal neutron and magnetic measurements of
 Rb<sub>2</sub>Mn<sub>3</sub>(VO<sub>4</sub>)<sub>2</sub>CO<sub>3</sub>
 and K<sub>2</sub>Co<sub>3</sub>(VO<sub>4</sub>)<sub>2</sub>CO<sub>3</sub>
 with mixed honeycomb and triangular magnetic lattices.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4323
_journal_page_last               4335
_journal_paper_doi               10.1039/c9dt03389k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C Co3 O11 V2, 2(K)'
_chemical_formula_sum            'C Co3 K2 O11 V2'
_chemical_formula_weight         544.88
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-07-25 deposited with the CCDC.	2019-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   5.0931(2)
_cell_length_b                   5.0931(2)
_cell_length_c                   22.1551(13)
_cell_measurement_reflns_used    4278
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      3.68
_cell_volume                     497.70(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            6141
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.410
_diffrn_reflns_theta_min         3.679
_diffrn_source                   'Incoatec I\mS'
_exptl_absorpt_coefficient_mu    7.595
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    3.636
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             518
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.944
_refine_diff_density_min         -1.758
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         357
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0644P)^2^+0.2142P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0895
_reflns_Friedel_coverage         0.000
_reflns_number_gt                337
_reflns_number_total             357
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03389k2.cif
_cod_data_source_block           II
_cod_depositor_comments
'Adding full bibliography for 7703426--7703427.cif.'
_cod_original_cell_volume        497.70(5)
_cod_database_code               7703427
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.286
_shelx_res_checksum              44287