Tetraaquabis(isonicotinamide-κ<i>N</i>)cobalt(II) terephthalate dihydrate
Guang-Gang Gao; Bo Liu; Chuan-Bi Li; Guang-Bo Che; Acta Crystallographica Section E 62 (2006) m3357–m3358; doi:10.1107/S1600536806047763

data_2211430
_publ_section_title
;
 Tetraaquabis(isonicotinamide-\k<i>N</i>)cobalt(II) terephthalate
 dihydrate
;
_journal_coeditor_code           HB2199
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3357
_journal_page_last               m3358
_journal_paper_doi               10.1107/S1600536806047763
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Co (C6 H6 N2 O )2 (H2 O )4 ] (C8 H4 O4 ) , 2H2 O'
_chemical_formula_moiety         'C12 H20 Co N4 O6, C8 H4 O4, 2(H2 O)'
_chemical_formula_sum            'C20 H28 Co N4 O12'
_chemical_formula_weight         575.39
_chemical_name_systematic
;
Tetraaqua(diisonicotinamide)cobalt(II) terephthalate dihydrate
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.270(2)
_cell_angle_beta                 103.908(2)
_cell_angle_gamma                106.532(2)
_cell_formula_units_Z            1
_cell_length_a                   6.4962(8)
_cell_length_b                   9.7585(12)
_cell_length_c                   11.0145(14)
_cell_measurement_reflns_used    6347
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      1.80
_cell_volume                     607.06(13)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3427
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             299
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.372
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2329
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0537P)^2^+0.1097P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0751
_reflns_number_gt                2091
_reflns_number_total             2329
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2199.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               2211430
_cod_database_fobs_code          2211430