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_4316445
_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            'C48 H52 Mn6 N44 O14'
_chemical_formula_weight         1798.98
_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                81.932(6)
_cell_angle_beta                 88.500(6)
_cell_angle_gamma                85.318(7)
_cell_formula_units_Z            2
_cell_length_a                   10.979(2)
_cell_length_b                   15.309(3)
_cell_length_c                   21.552(4)
_cell_measurement_reflns_used    1192
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.97
_cell_measurement_theta_min      2.30
_cell_volume                     3574.2(12)
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0910
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            41560
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         0.95
_diffrn_standards_decay_%        2.5
_exptl_absorpt_coefficient_mu    1.120
_exptl_absorpt_correction_T_max  0.8962
_exptl_absorpt_correction_T_min  0.7298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1820
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.233
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1022
_refine_ls_number_reflns         13854
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0600
_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^)+(0.0879P)^2^+2.4380P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1487
_refine_ls_wR_factor_ref         0.1695
_reflns_number_gt                9088
_reflns_number_total             13854
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1011633_si_003.cif
_cod_data_source_block           2
_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        3574.2(13)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4316445