Dicaesium tetramagnesium pentakis(carbonate) decahydrate, Cs2Mg4(CO3)5·10H2O
Rincke, Christine; Schmidt, Horst; Voigt, Wolfgang; IUCrData 5 (2020) x200165–; doi:10.1107/S2414314620001650

data_1557303
_publ_section_title
;
 Dicaesium tetramagnesium pentakis(carbonate) decahydrate,
 Cs2Mg4(CO3)5&#x00B7;10H2O
;
_journal_coeditor_code           WM4122
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x200165
_journal_paper_doi               10.1107/S2414314620001650
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          'Cs2 Mg4 (C O3)5, 10H2 O'
_chemical_formula_moiety         'C5 H18 Cs2 Mg4 O24, H2 O'
_chemical_formula_sum            'C5 H20 Cs2 Mg4 O25'
_chemical_formula_weight         843.27
_chemical_name_systematic
;
Dicaesium tetramagnesium pentakis(carbonate) decahydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 91.136(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1617(9)
_cell_length_b                   19.233(3)
_cell_length_c                   13.0065(13)
_cell_measurement_reflns_used    11266
_cell_measurement_temperature    200.0(10)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      9.97
_cell_volume                     2291.4(5)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2015)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2015)
;
_computing_data_reduction
;
X-RED (Stoe & Cie, 2015)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2017)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200.0(10)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            37526
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.694
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           0
_diffrn_source_power             2.00
_diffrn_source_voltage           0
_exptl_absorpt_coefficient_mu    3.405
_exptl_absorpt_correction_T_max  0.4391
_exptl_absorpt_correction_T_min  0.1512
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(Coppens, 1970)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.444
_exptl_crystal_description       needle
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.25
_refine_diff_density_max         3.479
_refine_diff_density_min         -2.860
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         37526
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.221
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0731
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2175
_refine_ls_wR_factor_ref         0.2742
_reflns_number_gt                31786
_reflns_number_total             37526
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4122sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2291.4(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1557303
_cod_database_fobs_code          1557303
_shelx_hkl_checksum              88340
_shelx_res_checksum              34737