Crystal structure study of a cobaltoan dolomite from Kolwezi, Democratic Republic of Congo
Perchiazzi, Natale; Acta Crystallographica Section E 71 (2015) i3–; doi:10.1107/S2056989015003126

data_2240439
_publ_section_title
;
 Crystal structure study of a cobaltoan dolomite from Kolwezi, Democratic
 Republic of Congo
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i3
_journal_paper_doi               10.1107/S2056989015003126
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'Ca Mg0.83 Co0.17 (C O3)2'
_chemical_formula_structural     'Ca (Co0.17 Mg0.83) (C O3)2'
_chemical_formula_sum            'C2 Ca Co0.17 Mg0.83 O6'
_chemical_formula_weight         190.38
_chemical_name_systematic
;
Calcium magnesium cobalt dicarbonate
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   4.81580(10)
_cell_length_b                   4.81580(10)
_cell_length_c                   16.0488(6)
_cell_measurement_temperature    295(2)
_cell_volume                     322.337(15)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
CrystalMaker (CrystalMaker, 2010)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2008, 2015)
and WinGX (Farrugia, 2012)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART Breeze CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0096
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            258
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.429
_diffrn_reflns_theta_min         3.809
_exptl_absorpt_coefficient_mu    2.173
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            pale_pink
_exptl_crystal_density_diffrn    2.930
_exptl_crystal_description       cleavage_rhombohedron
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.324
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         258
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0188
_refine_ls_R_factor_gt           0.0188
_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^)+(0.0438P)^2^+0.5620P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0590
_reflns_number_gt                257
_reflns_number_total             738
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2247sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        322.337(18)
_cod_original_formula_sum        'C2 Ca1 Co0.17 Mg0.83 O6'
_cod_database_code               2240439
_cod_database_fobs_code          2240439
_shelx_hkl_checksum              78480
_shelx_res_checksum              89346
_shelxl_version_number           201.4