(Carbonato-<i>O</i>,<i>O</i>')bis(1,2-ethanediamine-<i>N</i>,<i>N</i>')cobalt(III) Perchlorate
Huai-Ming Hu; Hong-Sui Sun; Chun-Ying Duan; Qun Zhao; Xiao-Zeng You; Acta Crystallographica Section C 53 (1997) 1014–1015; doi:10.1107/S0108270197004083

data_2006358
_publ_section_title
;(Carbonato-<i>O</i>,<i>O</i>')bis(1,2-ethanediamine-<i>N</i>,<i>N</i>')cobalt(III)
 Perchlorate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1014
_journal_page_last               1015
_journal_paper_doi               10.1107/S0108270197004083
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Co (C2 H8 N2)2 (C O3)] Cl O4'
_chemical_formula_sum            'C5 H16 Cl Co N4 O7'
_chemical_formula_weight         338.60
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXTL
_cell_angle_alpha                74.37(3)
_cell_angle_beta                 89.69(3)
_cell_angle_gamma                89.34(3)
_cell_formula_units_Z            2
_cell_length_a                   7.3560(10)
_cell_length_b                   8.986(2)
_cell_length_c                   9.544(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      25
_cell_measurement_theta_min      10
_cell_volume                     607.5(2)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXTL (Sheldrick, 1995)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0115
_diffrn_reflns_av_sigmaI/netI    0.1070
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2452
_diffrn_reflns_theta_max         24.0
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.666
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_description       cube
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.10
_refine_diff_density_min         -0.88
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.091
_refine_ls_goodness_of_fit_obs   1.199
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         1990
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.141
_refine_ls_restrained_S_obs      1.202
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_obs          .0672
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0803P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1937
_refine_ls_wR_factor_obs         .1752
_reflns_number_observed          1499
_reflns_number_total             1996
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bm1124.cif
_cod_data_source_block           h08
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0803P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w=1/[\s^2^(Fo^2^)+(0.0803P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2006358