A Water-Bridged Dinuclear Complex of Cobalt(II), Pyridine and Stearic Acid
Robert W. Corkery; David C.R. Hockless; Acta Crystallographica Section C 53 (1997) 840–843; doi:10.1107/S010827019700259X

data_2006344
_publ_contact_author
;
Dr. David C. R. Hockless
Research School of Chemistry
Institute of Advanced Studies
Australian National University
Canberra
ACT 0200
Australia
;
_publ_section_title
;
 A Water-Bridged Dinuclear Complex of Cobalt(II), Pyridine and Stearic
 Acid
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              840
_journal_page_last               843
_journal_paper_doi               10.1107/S010827019700259X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Co2 (C18 H35 O2)4 (C5 H5 N)4 (H2 O)]'
_chemical_formula_moiety         'C92 H162 Co2 N4 O9 '
_chemical_formula_sum            'C92 H162 Co2 N4 O9'
_chemical_formula_weight         1586.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_audit_creation_method           'by teXsan v1.7-1'
_cell_angle_alpha                90
_cell_angle_beta                 91.039(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.214(3)
_cell_length_b                   16.145(2)
_cell_length_c                   44.872(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    213.0(10)
_cell_measurement_theta_max      45.5
_cell_measurement_theta_min      37.7
_cell_volume                     9571(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1992a)
;
_computing_data_reduction
'TEXSAN  (Molecular Structure Corporation, 1992b)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution
;
SIR92 (Altomare et al., 1994), DIRDIF92 (Beurskens et al., 1992)
;
_diffrn_ambient_temperature      213.0(10)
_diffrn_measurement_device       AFC6R
_diffrn_measurement_method       '\w/2-\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  7.98
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            7801
_diffrn_reflns_theta_max         60.17
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.120
_exptl_absorpt_correction_T_max  0.607
_exptl_absorpt_correction_T_min  0.232
_exptl_absorpt_correction_type
;
empirical based on azimuthal (\y) scans (North, Phillips & Matthews, 1968)
;
_exptl_absorpt_process_details
;
based on azimuthal (\y) scans (North, Phillips & Matthews, 1968)
;
_exptl_crystal_colour            'pale red'
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3472.00
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.306
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         3667
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .0510
_refine_ls_shift/esd_max         0.0172
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 4F~o~^2^/[\s^2^(F~o~^2^)+(0.019F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0607
_reflns_number_observed          3667
_reflns_number_total             7421
_reflns_observed_criterion       I>3.00\s(I)
_cod_data_source_file            ta1127.cif
_cod_data_source_block           RWC1
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 135 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
w = 4F~o~^2^/[\s^2^(F~o~^2^)+(0.019F~o~^2^)^2^]' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w =
4F~o~^2^/[\s^2^(F~o~^2^)+(0.019F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        9571.0(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C92 H162 Co2 N4 O9 '
_cod_database_code               2006344