Tetraammine(carbonato-κ^2^<i>O</i>,<i>O</i>')cobalt(III) nitrate: a powder X-ray diffraction study
Le Bail, Armel; Acta Crystallographica Section E 69 (2013) i42–i43; doi:10.1107/S1600536813017522

data_2238278
_publ_section_title
;
 Tetraammine(carbonato-\k^2^<i>O</i>,<i>O</i>')cobalt(III) nitrate: a
 powder X-ray diffraction study
;
_journal_coeditor_code           VN2075
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i42
_journal_page_last               i43
_journal_paper_doi               10.1107/S1600536813017522
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Co (C O3) (N H3)4] N O3'
_chemical_formula_moiety         'C H12 Co N4 O3 +, N O3 -'
_chemical_formula_sum            'C H12 Co N5 O6'
_chemical_formula_weight         249.09
_chemical_name_common            'Tetrammine-Carbonatocobalt(III) Nitrate'
_chemical_name_systematic
;
Tetraammine(carbonato-\k^2^<i>O</i>,<i>O</i>')cobalt(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 95.440(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   7.8520(6)
_cell_length_b                   6.7922(5)
_cell_length_c                   17.5394(9)
_cell_measurement_temperature    293
_cell_volume                     931.20(11)
_computing_cell_refinement       '<i>McMaille</i> (Le Bail, 2004)'
_computing_data_collection
;
<i>DIFFRAC-AT</i> (Siemens & Socabim, 1993)
;
_computing_data_reduction        '<i>DIFFRAC-AT</i> (Siemens & Socabim, 1993)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg,1999)'
_computing_publication_material  '<i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  '<i>FULLPROF</i> (Rodriguez-Carvajal, 1993)'
_computing_structure_solution    '<i>ESPOIR</i> (Le Bail, 2001)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Siemens D500'
_diffrn_measurement_method       'step scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    14.685
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_F_000             512.0
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  purple
_pd_char_particle_morphology     'Fine powder'
_pd_meas_2theta_range_inc        0.020000
_pd_meas_2theta_range_max        80.00000
_pd_meas_2theta_range_min        5.00000
_pd_meas_number_of_points        3751
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.0200
_pd_proc_2theta_range_max        79.9611
_pd_proc_2theta_range_min        6.0012
_pd_proc_ls_background_function  interpolated
_pd_proc_ls_pref_orient_corr
;
March-Dollase correction along direction [001],
refined parameter : 0.634(2)
;
_pd_proc_ls_profile_function     pseudoVoigt
_pd_proc_ls_prof_R_factor        5.3712
_pd_proc_ls_prof_wR_expected     2.5359
_pd_proc_ls_prof_wR_factor       7.2371
_pd_proc_wavelength              1.5418
_pd_spec_mounting                'packed on the holder'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              8
_pd_spec_size_equat              8
_pd_spec_size_thick              1
_refine_ls_goodness_of_fit_all   2.85
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     114
_refine_ls_number_reflns         2252
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          2.64
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.0
_cod_data_source_file            vn2075.cif
_cod_data_source_block           I
_cod_original_cell_volume        931.21(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238278