<i>trans</i>-Bis(ethylenediamine)dinitrocobalt(III) perchlorate
Maxcy, Karen R.; Turnbull, Mark M.; Acta Crystallographica Section C 55 (1999) 1984–1986; doi:10.1107/S010827019901197X

data_2009266
_publ_section_title
;
 <i>trans</i>-Bis(ethylenediamine)dinitrocobalt(III) perchlorate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1984
_journal_page_last               1986
_journal_paper_doi               10.1107/S010827019901197X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Co(NO2 )2 (C2 H8 N2 )2  ]ClO4 '
_chemical_formula_moiety         'C4 H16  Co N6 O4 +, ClO4 -'
_chemical_formula_sum            'C4 H16 Cl Co N6 O8'
_chemical_formula_weight         370.61
_chemical_name_common
'bis-ethylenediaminedinitrocobalt(III) perchlor'
_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           SHELXL-97
_cell_angle_alpha                114.015(10)
_cell_angle_beta                 95.196(10)
_cell_angle_gamma                94.984(10)
_cell_formula_units_Z            4
_cell_length_a                   6.718(10)
_cell_length_b                   13.595(10)
_cell_length_c                   15.637(10)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.78
_cell_measurement_theta_min      11.85
_cell_volume                     1287(2)
_computing_cell_refinement       'CAD-4 EXPRESS (Straver, 1992)'
_computing_data_collection       'CAD-4 EXPRESS (Straver, 1992)'
_computing_data_reduction        'MoLEN (Fair, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  CAD4
_diffrn_measurement_method       '\q-2\q theta'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6468
_diffrn_reflns_theta_full        28.46
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        0.7
_diffrn_standards_interval_time  420
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.592
_exptl_absorpt_correction_T_max  .573
_exptl_absorpt_correction_T_min  .523
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(Fair, 1990)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             760
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .35
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.644
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         6468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.207
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0630
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0516P)^2^+8.8786P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2043
_reflns_number_gt                4849
_reflns_number_total             6468
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1228.cif
_cod_data_source_block           krm111
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0516P)^2^+8.8786P] 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^)+(0.0516P)^2^+8.8786P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2009266
_cod_database_fobs_code          2009266