Construction of Hydrogen-Bonded and Coordination-Bonded Networks of Cobalt(II) with Pyromellitate: Synthesis, Structures, and Magnetic Properties
Hitoshi Kumagai; Cameron J. Kepert; Mohamedally Kurmoo; Inorganic Chemistry 41 (2002) 3410–3422; doi:10.1021/ic020065y

data_4318160
_publ_contact_author
;
       Mohamedally Kurmoo
       Groupe des Materiaux Inorganiques
       Institut de Physique et Chimie des Materiaux de Strasbourg
       23 rue du Loess
       67037 Strasbourg Cedex
       France
;
_publ_contact_author_email       kurmoo@ipcms.u-strasbg.fr
_publ_contact_author_fax         '+33 3 88 10 72 47'
_publ_contact_author_phone       '+33 3 88 10 71 33'
_publ_section_title
;
 Construction of Hydrogen-Bonded and Coordination-Bonded Networks of
 Cobalt(II) with Pyromellitate: Synthesis, Structures, and Magnetic
 Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3410
_journal_page_last               3422
_journal_paper_doi               10.1021/ic020065y
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         'C10 H14 Co2 O14'
_chemical_formula_sum            'C10 H14 Co2 O14'
_chemical_formula_weight         476.08
_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'
_cell_angle_alpha                100.605(5)
_cell_angle_beta                 91.564(5)
_cell_angle_gamma                92.844(5)
_cell_formula_units_Z            2
_cell_length_a                   7.4383(4)
_cell_length_b                   8.8006(5)
_cell_length_c                   12.4710(8)
_cell_measurement_reflns_used    5265
_cell_measurement_temperature    294
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.4
_cell_volume                     800.89(8)
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      294
_diffrn_measurement_details
;
    5265 reflections were collected using program Collect
  ("Collect" Data collection software, Nonius B.V., 1998)
  The conditions were as follow : crystal to detector distance =  35. mm.
  Scan angle =  2.0 deg 1 scans of   20 sec per frame.
  Data collection was divided into  2 set(s)
  with the following starting angles and number of frames :

  Set 1 Theta =    5.90 Omega =    0.00 Kappa =    0.00   57 frames
  Set 2 Theta =   -3.50 Kappa = -166.00 Phi   =    0.00   14 frames
  Friedel pairs were averaged. Internal R = 0.04
;
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5265
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.147
_exptl_absorpt_correction_T_max  1.1348
_exptl_absorpt_correction_T_min  0.9349
_exptl_absorpt_correction_type   refdelf_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.97
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.918
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   8.949
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     256
_refine_ls_number_reflns         1563
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.271
_refine_ls_R_factor_gt           0.048
_refine_ls_shift/esd_mean        0.010
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.560
_refine_ls_wR_factor_ref         0.069
_reflns_number_gt                1563
_reflns_number_total             3640
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            ic020065y_2.cif
_cod_data_source_block           st732-Co2(C10H2O8)(H2O)6
_cod_database_code               4318160