Crystal structure of K6[Zn(CO3)4]
Eder, Felix; Weil, Matthias; Acta Crystallographica Section E Crystallographic Communications 79 (2023) –; doi:10.1107/S2056989023006072

data_2022820
_publ_section_title
;
 Crystal structure of K6[Zn(CO3)4]
;
_journal_coeditor_code           PK2691
_journal_issue                   8
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989023006072
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'K6 [Zn (C O3)4]'
_chemical_formula_moiety         '6(K +), C4 O12 Zn 6-'
_chemical_formula_sum            'C4 K6 O12 Zn'
_chemical_formula_weight         540.01
_chemical_name_systematic
;
Hexapotassium tetracarbonatozincate(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 93.579(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1850(6)
_cell_length_b                   18.1117(14)
_cell_length_c                   10.5206(8)
_cell_measurement_reflns_used    1545
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.3465
_cell_measurement_theta_min      4.5279
_cell_volume                     1366.40(19)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX-3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
ATOMS (Dowty, 2006)
;
_computing_publication_material
;
PLATON (Spek, 2020) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.902
_diffrn_reflns_theta_min         2.970
_exptl_absorpt_coefficient_mu    3.687
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.6653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.625
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.017
_refine_diff_density_min         -0.626
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         2592
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0241P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0715
_reflns_number_gt                1712
_reflns_number_total             2592
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2691sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2022820
_shelx_estimated_absorpt_t_min   0.757
_shelx_estimated_absorpt_t_max   0.930
_shelx_hkl_checksum              5445
_shelx_res_checksum              35311
_cod_database_fobs_code 2022820