Conformational isomers of neutral <i>trans</i>-dinitrocobalt(III) complexes
Chun, Hyungphil; Bernal, Ivan; Acta Crystallographica Section C 57 (2001) 33–35; doi:10.1107/S0108270100014463

data_2011702
_publ_section_title
;
 Conformational isomers of neutral <i>trans</i>-dinitrocobalt(III)
 complexes
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              33
_journal_page_last               35
_journal_paper_doi               10.1107/S0108270100014463
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Co(C~10~H~20~N3 O)(NO2 )2 ]'
_chemical_formula_moiety         'C10 H20 Co N5 O5'
_chemical_formula_sum            'C10 H20 Co N5 O5'
_chemical_formula_weight         349.24
_chemical_name_systematic
; trans-dinitro[2-hydroxo-4-methyl-5,8,12-triazadodec-2-ene-4-imine]
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                90.00
_cell_angle_beta                 91.908(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.923(3)
_cell_length_b                   13.1050(10)
_cell_length_c                   14.0273(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.05
_cell_measurement_theta_min      8.24
_cell_volume                     1455.7(6)
_computing_cell_refinement       CAD4-PC
_computing_data_collection       'CAD4-PC (Enraf-Nonius, 1989)'
_computing_data_reduction        'NRCVAX DATRD2 (Le Page & Gabe, 1979)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0390
_diffrn_reflns_av_sigmaI/netI    .0322
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2672
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.208
_exptl_absorpt_correction_T_max  .696
_exptl_absorpt_correction_T_min  .648
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(NRCVAX ABSORP; Gabe et al., 1989)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             728
_exptl_crystal_size_max          .52
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .30
_refine_diff_density_max         .365
_refine_diff_density_min         -.477
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.142
_refine_ls_goodness_of_fit_ref   1.266
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         2568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_restrained_S_obs      1.266
_refine_ls_R_factor_all          .0501
_refine_ls_R_factor_gt           .0323
_refine_ls_shift/esd_mean        .000
_refine_ls_shift/su_max          -.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0464P)^2^+2.1606P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1093
_refine_ls_wR_factor_ref         .1048
_reflns_number_gt                1985
_reflns_number_total             2568
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            da1150.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_cell_volume        1455.7(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011702
_cod_database_fobs_code          2011702