Novel Three-Dimensional Metal-Azide Network Induced by a Bipyridine-Based Zwitterionic Monocarboxylate Ligand: Structures and Magnetism
Yu Ma; Xiu-Bing Li; Xiu-Chun Yi; Qin-Xiang Jia; En-Qing Gao; Cai-Ming Liu; Inorganic Chemistry 49 (2010) 8092–8098; doi:10.1021/ic1011633

data_4316444
_publ_contact_author_address
;
Department of Chemistry,
East China Normal University,
Shanghai 200062, China.
;
_publ_contact_author_email       eqgao@chem.ecnu.edu.cn
_publ_contact_author_fax         86-21-62233404
_publ_contact_author_name        'En-Qing Gao'
_publ_contact_author_phone       86-21-62233404
_publ_section_title
;
 Novel Three-Dimensional Metal-Azide Network Induced by a Bipyridine-Based
 Zwitterionic Monocarboxylate Ligand: Structures and Magnetism
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8092
_journal_page_last               8098
_journal_paper_doi               10.1021/ic1011633
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C24 H30 Co2 N16 O9'
_chemical_formula_weight         804.50
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.065(18)
_cell_angle_beta                 93.032(19)
_cell_angle_gamma                109.773(13)
_cell_formula_units_Z            2
_cell_length_a                   9.869(9)
_cell_length_b                   13.050(11)
_cell_length_c                   15.189(13)
_cell_measurement_reflns_used    784
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.68
_cell_measurement_theta_min      2.24
_cell_volume                     1654(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0768
_diffrn_reflns_av_sigmaI/netI    0.1773
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8551
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        2.5
_exptl_absorpt_coefficient_mu    1.078
_exptl_absorpt_correction_T_max  0.8998
_exptl_absorpt_correction_T_min  0.7380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.275
_refine_diff_density_min         -1.126
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       0.010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         5706
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.1789
_refine_ls_R_factor_gt           0.0982
_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^)+(0.1455P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2269
_refine_ls_wR_factor_ref         0.2827
_reflns_number_gt                2773
_reflns_number_total             5706
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1011633_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1654(2)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4316444