Comparison of two polymeric transition metal complexes with 1,4-benzenedicarboxylate ions as bridging ligands, [Co(C~8~H~4~O~4~)(C~12~H~8~N~2~)(H~2~O)] and [Cu(C~8~H~4~O~4~)(C~10~H~9~N~3~)]·H~2~O
Karanović, Ljiljana; Poleti, Dejan; Rogan, Jelena; Bogdanović, Goran A.; Spasojević-de Biré, Anne; Acta Crystallographica Section C 58 (2002) m275–m279; doi:10.1107/S0108270102004341

data_2012710
_publ_section_title
;
 Comparison of two polymeric transition metal complexes with
 1,4-benzenedicarboxylate ions as bridging ligands,
 [Co(C~8~H~4~O~4~)(C~12~H~8~N~2~)(H~2~O)] and
 [Cu(C~8~H~4~O~4~)(C~10~H~9~N~3~)]&#x00B7;H~2~O
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m275
_journal_page_last               m279
_journal_paper_doi               10.1107/S0108270102004341
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cu (C8 H4 O4) (C10 H9 N3)] , H2 O'
_chemical_formula_moiety         'C18 H13 Cu N3 O4 , H2 O'
_chemical_formula_sum            'C18 H15 Cu N3 O5'
_chemical_formula_weight         416.87
_chemical_name_systematic
;
catena-poly-[[[(di-2-pyridyl-\kN-amine)copper(II)]-\m-benzene-1,4-
dicarboxylato-\k^4^O^1^,O^1'^,O^4^,O^4'^] hydrate]
;
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                99.11(4)
_cell_angle_beta                 106.64(4)
_cell_angle_gamma                92.39(3)
_cell_formula_units_Z            2
_cell_length_a                   9.009(4)
_cell_length_b                   9.289(3)
_cell_length_c                   11.171(6)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.23
_cell_measurement_theta_min      13.23
_cell_volume                     880.6(7)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'local modification of MolEN (Fair, 1990)'
_computing_molecular_graphics
'ORTEX7e (McArdle, 1995; Burnett & Johnson, 1996)'
_computing_publication_material
'SHELXL97 and PARST (Nardelli, 1983; Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_av_sigmaI/netI    0.057
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4069
_diffrn_reflns_theta_full        26.98
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  1
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.276
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             426
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         3746
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.062
_refine_ls_R_factor_gt           0.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0512P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.094
_refine_ls_wR_factor_ref         0.100
_reflns_number_gt                2814
_reflns_number_total             3746
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1551.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2012710
_cod_database_fobs_code          2012710