<i>trans</i>-Dinitro(1,4,8,11-tetraazacyclotetradecane-<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')cobalt(III) perchlorate
Ohba, Shigeru; Yamada, Naoki; Eishima, Makoto; Acta Crystallographica Section E 57 (2001) m12–m13; doi:10.1107/S1600536800018778

data_2200030
_publ_section_title
;<i>trans</i>-Dinitro(1,4,8,11-tetraazacyclotetradecane-<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')cobalt(III)
 perchlorate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m12
_journal_page_last               m13
_journal_paper_doi               10.1107/S1600536800018778
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Co (N O2)2 (C10 H24 N4)] Cl O4'
_chemical_formula_moiety         'C10 H24 Co N6 O4 1+, Cl O4 1-'
_chemical_formula_structural     '(Co (C10 H24 N4) (N O2)2) (Cl O4)'
_chemical_formula_sum            'C10 H24 Cl Co N6 O8'
_chemical_formula_weight         450.72
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.299(3)
_cell_length_b                   19.8200(10)
_cell_length_c                   6.6531(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297.0(10)
_cell_measurement_theta_max      13.9
_cell_measurement_theta_min      10.3
_cell_volume                     1753.7(4)
_computing_cell_refinement       WinAFC
_computing_data_collection
;
WinAFC (Rigaku Corporation, 1999)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .024
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            3312
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.19
_exptl_absorpt_correction_T_max  .942
_exptl_absorpt_correction_T_min  .752
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .05
_refine_diff_density_max         .41
_refine_diff_density_min         -.55
_refine_ls_abs_structure_details '(Flack, 1983), 225 Friedel pairs'
_refine_ls_abs_structure_Flack   -.05(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2554
_refine_ls_R_factor_gt           .035
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0410P)^2^+3.4475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .108
_reflns_number_gt                2245
_reflns_number_total             2554
_reflns_threshold_expression     I>2\s(I)'
_cod_data_source_file            cf6015.cif
_cod_data_source_block           I
_cod_original_cell_volume        1753.7(5)
_cod_original_formula_sum        'C10 H24 Cl Co N6 O8 '
_cod_database_code               2200030
_cod_database_fobs_code          2200030