Crystal structure and characterization of magnesium carbonate chloride heptahydrate
Rincke, Christine; Schmidt, Horst; Buth, Gernot; Voigt, Wolfgang; Acta Crystallographica Section C 76 (2020) –; doi:10.1107/S2053229620008153

data_2022188
_publ_section_title
;
 Crystal structure and characterization of magnesium carbonate chloride
 heptahydrate
;
_journal_coeditor_code           UK3196
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229620008153
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'Mg C O3, Mg Cl2, 7 H2 O'
_chemical_formula_moiety         'Mg C O3, Mg Cl2, 7 H2 O'
_chemical_formula_sum            'C H14 Cl2 Mg2 O10'
_chemical_formula_weight         305.64
_chemical_name_systematic
;
Magnesium carbonate chloride heptahydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 118.83(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.368(5)
_cell_length_b                   11.262(5)
_cell_length_c                   9.266(4)
_cell_measurement_reflns_used    4192
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.54
_cell_measurement_theta_min      2.68
_cell_volume                     1222.1(10)
_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
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.8000
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8746
_diffrn_reflns_theta_full        26.690
_diffrn_reflns_theta_max         26.690
_diffrn_reflns_theta_min         3.260
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.931
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
(Coppens, 1970)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_description       needle
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.005
_exptl_crystal_size_rad          0.02
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.427
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 647 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.43(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         4791
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0529
_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^)+(0.0940P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1605
_reflns_number_gt                5476
_reflns_number_total             6975
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            uk3196sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1222.0(9)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2022188
_shelx_hkl_checksum              79115
_shelx_res_checksum              22085
_cod_database_fobs_code 2022188