(Carbonato-<i>O</i>,<i>O</i>')bis(1,2-ethanediamine-<i>N</i>,<i>N</i>')cobalt(III) nitrate monohydrate
Alan Hazell; Josua Jepsen; Acta Crystallographica Section E 57 (2001) m239–m241; doi:10.1107/S1600536801007577

data_2200304
_publ_section_title
;(Carbonato-<i>O</i>,<i>O</i>')bis(1,2-ethanediamine-<i>N</i>,<i>N</i>')cobalt(III)
 nitrate monohydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m239
_journal_page_last               m241
_journal_paper_doi               10.1107/S1600536801007577
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Co (C O3) (C2 H8 N2)2] (N O3), H2 O'
_chemical_formula_moiety         'C5 H16 Co N4 O3 1+, N O3 1-, H2 O'
_chemical_formula_sum            'C5 H18 Co N5 O7'
_chemical_formula_weight         319.18
_chemical_name_systematic
;
(Carbonato-O,O')bis(1,2-ethanediamine-N,N')cobalt(III) nitrate monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 107.315(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   9.407(2)
_cell_length_b                   23.121(4)
_cell_length_c                   11.604(2)
_cell_measurement_reflns_used    5828
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.8
_cell_measurement_theta_min      1.8
_cell_volume                     2409.5(8)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and  KRYSTAL'
_computing_publication_material  KRYSTAL
_computing_structure_refinement
'modified ORFLS (Busing et al., 1962) and KRYSTAL'
_computing_structure_solution
'SIR97 (Altomare et al., 1997) and KRYSTAL (Hazell, 1995)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 97.7
_diffrn_measured_fraction_theta_max 97.7
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       '\w rotation scans with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .045
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29332
_diffrn_reflns_reduction_process 29332
_diffrn_reflns_theta_full        29.8
_diffrn_reflns_theta_max         29.8
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.463
_exptl_absorpt_correction_T_max  .752
_exptl_absorpt_correction_T_min  .602
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XPREP; Siemens, 1995)'
_exptl_crystal_colour            bright_red
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1328.0
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .20
_refine_diff_density_max         .66(7)
_refine_diff_density_min         -.76(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .956
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5774
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           .026
_refine_ls_shift/su_max          .0008
_refine_ls_shift/su_mean         .0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/{[\s~cs~(F^2^)+0.25+1.03F^2^]^1/2^-|F|}^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .032
_reflns_number_gt                5774
_reflns_number_total             6929
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cv6023.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 36 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C5 H18 Co1 N5 O7'
_cod_database_code               2200304
_cod_database_fobs_code          2200304