Formation of Polymeric Network Arrays by Complexes of Manganese(II) or Cobalt(II) with Alkane Chain Linked Bis(amide) Ligands of Biological Relevance
David M. L. Goodgame; David A. Grachvogel; Izhar Hussain; Andrew J. P. White; David J. Williams; Inorganic Chemistry 38 (1999) 2057–2063; doi:10.1021/ic9812609

data_4321963
_publ_section_title
;
 Formation of Polymeric Network Arrays by Complexes of Manganese(II) or
 Cobalt(II) with Alkane Chain Linked Bis(amide) Ligands of Biological
 Relevance
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2057
_journal_page_last               2063
_journal_paper_doi               10.1021/ic9812609
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C24 H48 Br2 Co N6 O6'
_chemical_formula_weight         735.43
_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                67.556(7)
_cell_angle_beta                 83.640(8)
_cell_angle_gamma                85.830(11)
_cell_formula_units_Z            1
_cell_length_a                   8.0051(9)
_cell_length_b                   10.2210(13)
_cell_length_c                   10.8266(9)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.45
_cell_measurement_theta_min      5.02
_cell_volume                     813.25(16)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_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  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0744
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3010
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        6.25
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.028
_exptl_absorpt_correction_T_max  0.7442
_exptl_absorpt_correction_T_min  0.5060
_exptl_absorpt_correction_type   'Face-indexed numerical'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_description       'hexagonal prisms'
_exptl_crystal_F_000             379
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.045
_refine_ls_goodness_of_fit_obs   1.093
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2791
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_restrained_S_obs      1.093
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_obs          0.0467
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0424P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1119
_refine_ls_wR_factor_obs         0.0962
_reflns_number_observed          1936
_reflns_number_total             2791
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9812609_4.cif
_cod_data_source_block           DMLG9801
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0424P)^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^)+(0.0424P)^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        813.2(2)
_cod_original_formula_sum        'C24 H48 N6 O6 Br2 Co'
_cod_database_code               4321963