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_4323120
_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            'C21 H18 Cl9 Co N5 O6'
_chemical_formula_weight         814.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                110.41(3)
_cell_angle_beta                 109.06(3)
_cell_angle_gamma                97.20(3)
_cell_formula_units_Z            2
_cell_length_a                   10.415(4)
_cell_length_b                   13.425(4)
_cell_length_c                   14.212(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1694.9(12)
_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  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_k_min       -15
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_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        'no decay'
_diffrn_standards_interval_time  '45 sec'
_exptl_absorpt_coefficient_mu    1.258
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_F_000             814
_refine_diff_density_max         1.792
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.118
_refine_ls_goodness_of_fit_obs   1.124
_refine_ls_matrix_type           full
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_refine_ls_shift/esd_mean        0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1706P)^2^+1.6062P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2215
_refine_ls_wR_factor_obs         0.2197
_reflns_number_observed          3104
_reflns_number_total             3186
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980278g_1.cif
_cod_data_source_block           '[Co(NO3)2(bpee)1.5*3CHCl3]n'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1706P)^2^+1.6062P] 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^)+(0.1706P)^2^+1.6062P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1694.9(10)
_cod_database_code               4323120