<i>trans</i>-(5,7,7,12,14,14-Hexamethyl-1,4,8,11-tetraazacyclotetradeca-4,11-diene-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')bis(nitrito-κ<i>N</i>)cobalt(III) perchlorate hemihydrate
Roy, Tapashi G.; Nath, Babul C.; Begum, Khadija; Ng, Seik Weng; Tiekink, Edward R. T.; Acta Crystallographica Section E 67 (2011) m1576–m1577; doi:10.1107/S1600536811042784

data_2232291
_publ_section_title
;
 <i>trans</i>-(5,7,7,12,14,14-Hexamethyl-1,4,8,11-tetraazacyclotetradeca-4,11-diene-\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')bis(nitrito-\k<i>N</i>)cobalt(III)
 perchlorate hemihydrate
;
_journal_coeditor_code           HB6448
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1576
_journal_page_last               m1577
_journal_paper_doi               10.1107/S1600536811042784
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co (N O2)2 (C16 H32 N4)] Cl O4, 0.5H2 O'
_chemical_formula_moiety         'C16 H32 Co N6 O4 +, Cl O4 -, 0.5(H2 O)'
_chemical_formula_sum            'C16 H33 Cl Co N6 O8.5'
_chemical_formula_weight         539.87
_chemical_name_systematic
;
<i>trans</i>-(5,7,7,12,14,14-Hexamethyl-1,4,8,11-tetraazacyclotetradeca-4,11-
diene-\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')bis(nitrito-
\k<i>N</i>)cobalt(III) perchlorate hemihydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.196(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7241(5)
_cell_length_b                   6.8989(2)
_cell_length_c                   20.6600(8)
_cell_measurement_reflns_used    7862
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.24
_cell_volume                     2223.52(13)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type
'Agilent Technologies SuperNova Dual diffractometer with Atlas detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0950
_diffrn_reflns_av_sigmaI/netI    0.0820
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16801
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2010)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.726
_refine_ls_abs_structure_details 'Flack (1983); 8210 Friedel pairs'
_refine_ls_abs_structure_Flack   0.509(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         13634
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0839P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1350
_reflns_number_gt                12641
_reflns_number_total             13634
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6448.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C16 H33 Cl1 Co1 N6 O8.5'
_cod_database_code               2232291
_cod_database_fobs_code          2232291