Synthesis and Characterization of a Tetrazolate-Bridged Coordination Framework Encapsulating D2h-Symmetric Cyclic (H2O)4 Cluster Arrays
Jun Tao; Zhi-Jie Ma; Rong-Bin Huang; Lan-Sun Zheng; Inorganic Chemistry 43 (2004) 6133–6135; doi:10.1021/ic0492946

data_4311663
_publ_contact_author
;
      Dr. Jun Tao
      Department of Chemistry
      State Key Laboratory for Physical Chemistry of Solid Surface
      Xiamen University
      Xiamen, 361005
      P. R. China
;
_publ_contact_author_email       taojun@jingxian.xmu.edu.cn
_publ_contact_author_fax         '86 20 2183047'
_publ_contact_author_phone       '86 592 2185191'
_publ_section_title
;
 Synthesis and Characterization of a Tetrazolate-Bridged Coordination
 Framework Encapsulating D2h-Symmetric Cyclic (H2O)4 Cluster Arrays
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6133
_journal_page_last               6135
_journal_paper_doi               10.1021/ic0492946
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C48 H80 Cd3 N32 O14'
_chemical_formula_weight         1666.64
_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                92.6150(10)
_cell_angle_beta                 112.6750(10)
_cell_angle_gamma                109.0400(10)
_cell_formula_units_Z            1
_cell_length_a                   11.8400(6)
_cell_length_b                   12.3247(6)
_cell_length_c                   13.7362(6)
_cell_measurement_temperature    173(2)
_cell_volume                     1714.25(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19631
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_T_max  0.9062
_exptl_absorpt_correction_T_min  0.7802
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.567
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         7859
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0317
_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^)+(0.0426P)^2^+1.2685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0823
_reflns_number_gt                6985
_reflns_number_total             7859
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0492946si20040531_102455_1.cif
_cod_data_source_block           complex2
_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 
;
_cod_database_code               4311663