One-Dimensional Coordination Polymers of Cobalt with 4,4'-Bipyridine: Syntheses and Structures
Jian Lu; Carolyn Yu; Tianyan Niu; Tasneem Paliwala; Gerardo Crisci; Fernando Somosa; Allan J. Jacobson; Inorganic Chemistry 37 (1998) 4637–4640; doi:10.1021/ic971614g

data_4322970
_publ_section_title
;
 One-Dimensional Coordination Polymers of Cobalt with 4,4'-Bipyridine:
 Syntheses and Structures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4637
_journal_page_last               4640
_journal_paper_doi               10.1021/ic971614g
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C14 H14 Co N2 O4'
_chemical_formula_weight         333.20
_chemical_name_common            '(4,4'-bipy)Cobalt acetate '
_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                109.79(1)
_cell_angle_beta                 99.90(1)
_cell_angle_gamma                100.98(1)
_cell_formula_units_Z            2
_cell_length_a                   7.996(1)
_cell_length_b                   9.128(1)
_cell_length_c                   10.676(1)
_cell_measurement_reflns_used    4319
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      1
_cell_volume                     695.80(15)
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      223(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  0.0112
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4319
_diffrn_reflns_theta_max         28.57
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    1.250
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8049
_exptl_absorpt_correction_type   'empirical (SADABS) '
_exptl_crystal_colour            maroon
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_description       rod
_exptl_crystal_F_000             342
_exptl_crystal_size_max          0.4mm
_exptl_crystal_size_mid          0.05mm
_exptl_crystal_size_min          0.05mm
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.007
_refine_ls_goodness_of_fit_obs   1.043
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2999
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_restrained_S_obs      1.043
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_obs          0.0256
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+0.3083P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0704
_refine_ls_wR_factor_obs         0.0694
_reflns_number_observed          2739
_reflns_number_total             2999
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic971614g_3.cif
_cod_data_source_block           Co(OAc)2(4,4'-bipy)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+0.3083P] 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^)+(0.0416P)^2^+0.3083P] 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        695.8(1)
_cod_database_code               4322970