Syntheses and Characterization of Six Coordination Polymers of Zinc(II) and Cobalt(II) with 1,3,5-Benzenetricarboxylate Anion and Bis(imidazole) Ligands
Ying-Ying Liu; Jian-Fang Ma; Jin Yang; Zhong-Min Su; Inorganic Chemistry 46 (2007) 3027–3037; doi:10.1021/ic061575l

data_4307073
_publ_contact_author_address
;
Department of Chemistry
Northeast Normal University
Changchun 130024
P.R.China
;
_publ_contact_author_email       jianfangma@yahoo.com.cn
_publ_contact_author_fax         +86-431-85098620
_publ_contact_author_name        'Jian-Fang Ma'
_publ_contact_author_phone       +86-431-85098620
_publ_section_title
;
Syntheses and Characterization of Six Coordination Polymers of Zinc(II) and
Cobalt(II) with 1,3,5-Benzenetricarboxylate Anion and Bis(imidazole) Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3027
_journal_page_last               3037
_journal_paper_doi               10.1021/ic061575l
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C33 H31 N6 O14 Zn3'
_chemical_formula_weight         931.75
_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                70.0220(13)
_cell_angle_beta                 74.5650(13)
_cell_angle_gamma                83.5730(15)
_cell_formula_units_Z            2
_cell_length_a                   9.3160(8)
_cell_length_b                   13.6700(12)
_cell_length_c                   16.3550(14)
_cell_measurement_reflns_used    5712
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      1.4
_cell_volume                     1886.4(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11561
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.967
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             946
_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.186
_refine_diff_density_max         1.475
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         8376
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0413
_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^)+(0.0641P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                5631
_reflns_number_total             8376
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061575lsi20061217_095045_3.cif
_cod_data_source_block           compound-3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4307073