Synthesis of a Clathrochelate Complex with an Appended Pyridine and Its Coordination to a Cobaloxime Complex
Chaiwat Engtrakul; William J. Shoemaker; Joseph J. Grzybowski; Ilia Guzei; Arnold Rheingold; Inorganic Chemistry 39 (2000) 5161–5163; doi:10.1021/ic0002465

data_4321498
_publ_section_title
;
 Synthesis of a Clathrochelate Complex with an Appended Pyridine and Its
 Coordination to a Cobaloxime Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5161
_journal_page_last               5163
_journal_paper_doi               10.1021/ic0002465
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C32.5 H48 B Br Co F6 Fe N14 O7.5 P'
_chemical_formula_weight         1105.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                84.5085(2)
_cell_angle_beta                 76.4880(2)
_cell_angle_gamma                81.7951(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1044(2)
_cell_length_b                   14.7918(2)
_cell_length_c                   17.7688(2)
_cell_measurement_temperature    213(2)
_cell_volume                     2298.04(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(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  0.0712
_diffrn_reflns_av_sigmaI/netI    0.1271
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            14636
_diffrn_reflns_theta_max         27.94
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    1.666
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.331
_exptl_absorpt_correction_type   Empirica
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_description       plate
_exptl_crystal_F_000             1126
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.432
_refine_diff_density_min         -1.170
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.928
_refine_ls_goodness_of_fit_obs   1.089
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         9609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_restrained_S_obs      1.089
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_obs          0.0719
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1090P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2025
_refine_ls_wR_factor_obs         0.1782
_reflns_number_observed          5812
_reflns_number_total             9613
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0002465.cif
_cod_data_source_block           grzy02
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1090P)^2^+0.0000P] 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^)+(0.1090P)^2^+0.0000P] 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        2298.04(4)
_cod_original_formula_sum        'C32.50 H48 B Br Co F6 Fe N14 O7.50 P'
_cod_database_code               4321498