A quarter of a century after its synthesis and with >200 papers based on its use, `Co(CO~3~)~0.5~(OH)\χdot0.11H~2~O' proves to be Co~6~(CO~3~)~2~(OH)~8~\χdotH~2~O from synchrotron powder diffraction data
Prateek Bhojane; Armel Le Bail; Parasharam M. Shirage; Acta Crystallographica, Section C 75 (2019) 61–64; doi:10.1107/S2053229618017734

data_2021443
_publ_contact_author_address
;
Discipline of Metallurgy Engineering and Materials Science
Indian Institute of Technology Indore
Khandwa Road
Simrol
Indore 453 552
India
;
_publ_contact_author_email       pmshirage@iiti.ac.in
_publ_contact_author_name        'Parasharam M. Shirage'
_publ_section_title
;
 A quarter of a century after its synthesis and with >200 papers based on
 its use, `Co(CO~3~)~0.5~(OH)\\cdot0.11H~2~O' proves to be
 Co~6~(CO~3~)~2~(OH)~8~\\cdotH~2~O from synchrotron powder diffraction
 data
;
_journal_coeditor_code           SK3716
_journal_date_accepted           2018-12-14
_journal_date_recd_electronic    2018-11-19
_journal_issue                   1
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              61
_journal_page_last               64
_journal_paper_category          FA
_journal_paper_doi               10.1107/S2053229618017734
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'Co6 (C O3)2 (O H)8, H2 O'
_chemical_formula_moiety         'Co6, (CO 3)2, (O H)8, (H2 O)'
_chemical_formula_sum            'C2 H10 Co6 O15'
_chemical_formula_weight         627.69
_chemical_name_common
'Hexacobalt(II) bicarbonate octahydroxide monohydrate'
_chemical_name_systematic
'Hexacobalt(II) bis(carbonate) octahydroxide monohydrate'
_space_group_IT_number           189
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 -2'
_symmetry_space_group_name_H-M   'P -6 2 m'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.000
_cell_formula_units_Z            1
_cell_length_a                   10.3236(4)
_cell_length_b                   10.3236(4)
_cell_length_c                   3.12244(15)
_cell_measurement_temperature    293
_cell_volume                     288.20(2)
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg, 1999)
;
_computing_publication_material
;
<i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement
;
<i>FULLPROF</i> (Rodriguez-Carvajal, 1993)
;
_computing_structure_solution
;
<i>McMaille</i> (Le Bail, 2004) and <i>ESPOIR</i> (Le Bail,
2001)
;
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  MAR345dif
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.8077
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    12.057
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    3.617
_exptl_crystal_F_000             304
_pd_block_id                     p-62m
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  'light pink'
_pd_char_particle_morphology     'powder of nanoneedles'
_pd_instr_location               India
_pd_meas_2theta_range_inc        0.019610
_pd_meas_2theta_range_max        58.98621
_pd_meas_2theta_range_min        4.00000
_pd_meas_number_of_points        2805
_pd_meas_scan_method             step
_pd_prep_temperature             293
_pd_proc_2theta_range_inc        0.019610
_pd_proc_2theta_range_max        58.8696
_pd_proc_2theta_range_min        3.8834
_pd_proc_ls_prof_R_factor        3.7141
_pd_proc_ls_prof_wR_expected     2.4654
_pd_proc_ls_prof_wR_factor       4.8270
_pd_proc_wavelength              0.807700
_pd_spec_mounting                'quartz capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              0.5
_pd_spec_size_equat              0.5
_refine_ls_goodness_of_fit_all   1.9579
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     50
_refine_ls_number_reflns         171
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0
_cod_data_source_file            sk3716sup1.cif
_cod_data_source_block           I
_cod_database_code               2021443
_cod_database_fobs_code 2021443