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_4318161
_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         'C5 H Co O4'
_chemical_formula_sum            'C5 H Co O4'
_chemical_formula_weight         183.99
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.531(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.1269(12)
_cell_length_b                   17.476(3)
_cell_length_c                   4.5541(9)
_cell_measurement_reflns_used    644
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      4.88
_cell_volume                     440.01(14)
_computing_cell_refinement       'SMART (BrukerAXS ,1997)'
_computing_data_collection       'SMART (BrukerAXS ,1997)'
_computing_data_reduction        'SAINT+ (BrukerAXS, 1997)'
_computing_molecular_graphics    'XPMA/ZORTEP, WebLab ViewerPro 3.7'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_environment
;
  'In thin film of perfluorpolyether oil on mohair fibre'
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \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  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            1222
_diffrn_reflns_theta_full        27.93
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         62
_exptl_absorpt_coefficient_mu    3.816
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XPREP, Bruker 1995'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent rectangular platelet'
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0292
_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^)+(0.0379P)^2^+2.4909P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0758
_reflns_number_gt                463
_reflns_number_total             509
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020065y_3.cif
_cod_data_source_block           Co2(C10H2O8)
_cod_original_cell_volume        440.01(15)
_cod_database_code               4318161