Syntheses and characterization of Co2(4,4'-bipy)2(V4O12), Co(pz)(VO3)2 and Co2(2-pzc)(H2O)(VO3)3 (4,4'-bipy = 4,4'-bipyridine, pz = pyrazine, 2-pzc = 2-pyrazinecarboxylate)
Zheng, Li-Min; Wang, Xiqu; Wang, Yongsheng; Jacobson, Allan J.; Journal of Materials Chemistry 11 (2001) 1100–; doi:10.1039/b009091n

data_7204946
_publ_section_title
;
 Syntheses and characterization of Co2(4,4'-bipy)2(V4O12), Co(pz)(VO3)2
 and Co2(2-pzc)(H2O)(VO3)3 (4,4'-bipy = 4,4'-bipyridine, pz = pyrazine,
 2-pzc = 2-pyrazinecarboxylate)
;
_journal_issue                   4
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1100
_journal_paper_doi               10.1039/b009091n
_journal_volume                  11
_journal_year                    2001
_chemical_formula_sum            'C10 H8 Co N2 O6 V2'
_chemical_formula_weight         412.99
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                87.04(3)
_cell_angle_beta                 75.72(3)
_cell_angle_gamma                75.02(3)
_cell_formula_units_Z            2
_cell_length_a                   8.164(2)
_cell_length_b                   8.587(2)
_cell_length_c                   10.162(2)
_cell_measurement_temperature    293(2)
_cell_volume                     666.9(3)
_computing_cell_refinement       'Bruker SAINT software (Bruker, 1999)'
_computing_data_collection       'Siemens SMART software (Siemens, 1996)'
_computing_data_reduction        'Bruker SAINT software (Bruker, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 1K
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       CCD
_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  0.0155
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4241
_diffrn_reflns_theta_max         28.49
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    2.628
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.057
_exptl_crystal_description       needle
_exptl_crystal_F_000             406
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.988
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.029
_refine_ls_goodness_of_fit_obs   1.049
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_restrained_S_obs      1.049
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_obs          0.0327
_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^)+(0.0430P)^2^+0.8331P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0822
_refine_ls_wR_factor_obs         0.0784
_reflns_number_observed          2593
_reflns_number_total             2930
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b009091n.txt
_cod_data_source_block           Co(4,4'-bipy)(VO3)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
calc w=1/[\s^2^(Fo^2^)+(0.0430P)^2^+0.8331P] 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^)+(0.0430P)^2^+0.8331P] 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        666.9(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7204946