A new hydrate of magnesium carbonate, MgCO~3~·6H~2~O
Rincke, Christine; Schmidt, Horst; Voigt, Wolfgang; Acta Crystallographica Section C 76 (2020) –; doi:10.1107/S2053229620001540

data_2021988
_publ_section_title
;
 A new hydrate of magnesium carbonate, MgCO~3~&#x00B7;6H~2~O
;
_journal_coeditor_code           LG3251
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229620001540
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'Mg2 C2 O6, 12 H2 O'
_chemical_formula_moiety         'Mg2 C2 H8 O10, 8 (H2 O)'
_chemical_formula_sum            'C2 H24 Mg2 O18'
_chemical_formula_weight         384.84
_chemical_name_systematic
;
Magnesium carbonate hexahysrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.3564(18)
_cell_length_b                   6.5165(7)
_cell_length_c                   9.9337(11)
_cell_measurement_reflns_used    9707
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.01
_cell_measurement_theta_min      2.71
_cell_volume                     799.87(17)
_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      200
_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  0.0356
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8319
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.215
_diffrn_reflns_theta_min         3.297
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.238
_exptl_absorpt_correction_T_max  0.8874
_exptl_absorpt_correction_T_min  0.6940
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(Coppens, 1970)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_description       prism
_exptl_crystal_F_000             408
_exptl_crystal_size_max          .7
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1143
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0287
_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^)+(0.0483P)^2^+0.1805P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0854
_reflns_number_gt                965
_reflns_number_total             1143
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lg3251sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2023-01-25
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C H12 Mg O9'
_cod_original_formula_weight         192.42
_cod_original_formula_moiety         'Mg C O3, 6 H2 O'
_cod_original_formula_iupac          'Mg C O3, 6H2 O'
_cod_original_formula_units_Z            4
_cod_database_code               2021988
_shelx_hkl_checksum              94715
_shelx_res_checksum              28193
_cod_database_fobs_code 2021988