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_7703426
_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 Mn3 O11 V2, 2 (Rb)'
_chemical_formula_sum            'C Mn3 O11 Rb2 V2'
_chemical_formula_weight         625.65
_space_group_crystal_system      trigonal
_space_group_IT_number           163
_space_group_name_Hall           '-P 3 2c'
_space_group_name_H-M_alt        'P -3 1 c'
_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                   5.2488(3)
_cell_length_b                   5.2488(3)
_cell_length_c                   22.7020(14)
_cell_measurement_reflns_used    2443
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      3.59
_cell_volume                     541.65(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            3863
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.260
_diffrn_reflns_theta_min         3.590
_diffrn_source                   'Incoatec I\mS'
_exptl_absorpt_coefficient_mu    14.042
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.836
_exptl_crystal_description       'hexagonal block'
_exptl_crystal_F_000             578
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       0.040(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         453
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0089P)^2^+3.8547P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0701
_reflns_Friedel_coverage         0.000
_reflns_number_gt                383
_reflns_number_total             453
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03389k2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7703426--7703427.cif.'
_cod_original_cell_volume        541.64(7)
_cod_database_code               7703426
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              90487