Structural versatility in cobalt(ii) complexes with 1,2,4,5-benzenetetracarboxylic acid (H4bta) and 4,4′-bipyridine-N,N′-dioxide (dpo)
Fabelo, Oscar; Pasán, Jorge; Lloret, Francesc; Julve, Miguel; Ruiz-Pérez, Catalina; CrystEngComm 9 (2007) 815–; doi:10.1039/b706035c

data_7202928
_publ_section_title
;
 Structural versatility in cobalt(ii) complexes with
 1,2,4,5-benzenetetracarboxylic acid (H4bta) and
 4,4&#x2032;-bipyridine-N,N&#x2032;-dioxide (dpo)
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              815
_journal_paper_doi               10.1039/b706035c
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C15 H21 Co N2 O12'
_chemical_formula_weight         480.27
_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-97
_cell_angle_alpha                85.328(11)
_cell_angle_beta                 76.027(14)
_cell_angle_gamma                80.489(13)
_cell_formula_units_Z            2
_cell_length_a                   8.4119(14)
_cell_length_b                   8.5298(9)
_cell_length_c                   13.321(3)
_cell_measurement_temperature    293(2)
_cell_volume                     913.9(3)
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    CRYSTALMAKER
_computing_publication_material  'PARST97 (Nardelli, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0569
_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       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9838
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         5.04
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_T_max  0.667
_exptl_absorpt_correction_T_min  0.463
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadbas
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         4084
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0293P)^2^+0.3610P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0738
_reflns_number_gt                2950
_reflns_number_total             4084
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B706035C.txt
_cod_data_source_block           Compound-2
_cod_database_code               7202928