Solvent-Dependent Structures of Co(NO3)2 with 1,2-Bis(4-pyridyl)ethylene. Interconversion of Molecular Ladders versus Mononuclear Complexes
Ok-Sang Jung; Sung Ho Park; Kwan Mook Kim; Ho G. Jang; Inorganic Chemistry 37 (1998) 5781–5785; doi:10.1021/ic980278g

data_4323121
_publ_contact_author
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      Dr. Ok-Sang Jung
      Inorganic Chemistry Lab
      Korea Institute of Science and Technology
      P.O. Box 131, Cheongryang
      Seoul 130-650, Korea.
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_publ_contact_author_email       kkmook@kistmail.kist.re.kr
_publ_contact_author_fax         82-02-958-5089
_publ_contact_author_phone       82-02-958-5081
_publ_section_title
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 Solvent-Dependent Structures of Co(NO3)2 with 1,2-Bis(4-pyridyl)ethylene.
 Interconversion of Molecular Ladders versus Mononuclear Complexes
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5781
_journal_page_last               5785
_journal_paper_doi               10.1021/ic980278g
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C48 H60 Co1.5 N11 O19'
_chemical_formula_weight         1183.46
_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                87.52(3)
_cell_angle_beta                 83.34(2)
_cell_angle_gamma                75.94(3)
_cell_formula_units_Z            2
_cell_length_a                   9.625(3)
_cell_length_b                   14.597(5)
_cell_length_c                   20.544(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2780.6(15)
_computing_cell_refinement       VAX(CAD4)
_computing_data_collection       VAX(CAD4)
_computing_data_reduction        VAX(SDP)
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       W/2theta
_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  0.0731
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6252
_diffrn_reflns_theta_max         24.47
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        'no decay'
_diffrn_standards_interval_time  45
_exptl_absorpt_coefficient_mu    0.535
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_F_000             1235
_refine_diff_density_max         1.370
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.123
_refine_ls_goodness_of_fit_obs   1.132
_refine_ls_matrix_type           full
_refine_ls_number_parameters     718
_refine_ls_number_reflns         5862
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_restrained_S_obs      1.132
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_obs          0.0714
_refine_ls_shift/esd_max         0.355
_refine_ls_shift/esd_mean        0.042
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1253P)^2^+3.0428P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1928
_refine_ls_wR_factor_obs         0.1891
_reflns_number_observed          5568
_reflns_number_total             5862
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980278g_2.cif
_cod_data_source_block           '[Co(H2O)4(bpee)2](NO3)2*8/3H2O*2/3bpee'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1253P)^2^+3.0428P] 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^)+(0.1253P)^2^+3.0428P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C48 H60 Co1.50 N11 O19'
_cod_database_code               4323121