Template Synthesis, Properties, and Crystal Structure of a trigonal Bipyramidal Cobalt(II) Octaazamacrobicyclic Complex
Myunghyun Paik Suh; Jaeho Lee; Mi Young Han; Tea Sung Yoon; Inorganic Chemistry 36 (1997) 5651–5654; doi:10.1021/ic970020a

data_4323672
_publ_section_title
;
 Template Synthesis, Properties, and Crystal Structure of a trigonal
 Bipyramidal Cobalt(II) Octaazamacrobicyclic Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5651
_journal_page_last               5654
_journal_paper_doi               10.1021/ic970020a
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C21 H48 B2 Co F8 N8 O3'
_chemical_formula_weight         693.22
_space_group_IT_number           61
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.932(3)
_cell_length_b                   15.058(5)
_cell_length_c                   28.220(10)
_cell_measurement_temperature    293(2)
_cell_volume                     6345(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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    0.1131
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5577
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.625
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_F_000             2904
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.080
_refine_ls_goodness_of_fit_obs   1.127
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5577
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.104
_refine_ls_restrained_S_obs      1.171
_refine_ls_R_factor_all          0.1699
_refine_ls_R_factor_obs          0.0996
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1309P)^2^+31.5200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3346
_refine_ls_wR_factor_obs         0.2560
_reflns_number_observed          3081
_reflns_number_total             5577
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970020a.cif
_cod_data_source_block           CoMacrocycle
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1309P)^2^+31.5200P] 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^)+(0.1309P)^2^+31.5200P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6345.2(33)
_cod_database_code               4323672