Two polymeric structures with a benzene-1,2,4,5-tetracarboxylate ligand acting in μ~2~- and μ~4~-bridging modes
Atria, Ana María; Corsini, Gino; González, Lissette; Garland, Maria Teresa; Baggio, Ricardo; Acta Crystallographica Section C 65 (2009) m241–m245; doi:10.1107/S0108270109019490

data_2017170
_publ_section_title
;
 Two polymeric structures with a benzene-1,2,4,5-tetracarboxylate
 ligand acting in \m~2~- and \m~4~-bridging modes
;
_journal_coeditor_code           EM3027
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m241
_journal_page_last               m245
_journal_paper_doi               10.1107/S0108270109019490
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Co2 (C10 H2 O8) (C3 H4 N2)8] , 4H2 O'
_chemical_formula_moiety         'C34 H34 Co2 N16 O8 , 4H2 O'
_chemical_formula_sum            'C34 H42 Co2 N16 O12'
_chemical_formula_weight         984.70
_chemical_name_systematic
;
poly[[(\m~4~-benzene-1,2,4,5-tetracarboxylato-
\k^4^<i>O</i>^1^:<i>O</i>^2^:<i>O</i>^4^:<i>O</i>^5^)octakis(1<i>H</i>-
pyrazole-\k<i>N</i>^2^)dicobalt(II)] tetrahydrate]
;
_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           SHELXL97
_cell_angle_alpha                83.381(3)
_cell_angle_beta                 74.579(3)
_cell_angle_gamma                74.162(3)
_cell_formula_units_Z            1
_cell_length_a                   8.9122(18)
_cell_length_b                   11.045(2)
_cell_length_c                   11.450(2)
_cell_measurement_reflns_used    6202
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      3.01
_cell_volume                     1044.2(3)
_computing_cell_refinement       'SAINT-NT (Bruker, 2002)'
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        'SAINT-NT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL-NT (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL-NT (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'Bruker SMART? CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8610
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         1.85
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.875
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS in SAINT-NT; Bruker, 2002)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.547
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4455
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0527
_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^)+(0.0566P)^2^+0.3795P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1230
_reflns_number_gt                3228
_reflns_number_total             4455
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            em3027.cif
_cod_data_source_block           II
_cod_original_cell_volume        1044.1(3)
_cod_database_code               2017170
_cod_database_fobs_code          2017170