Isoreticular Metal-Organic Polyhedral Networks Based on 5-Connecting Paddlewheel Motifs
Hyungphil Chun; Heejin Jung; Jinwoo Seo; Inorganic Chemistry 48 (2009) 2043–2047; doi:10.1021/ic801784j

data_4301546
_publ_contact_author
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 Prof. Dr. Hyungphil Chun
 Department of Applied Chemistry
 College of Science and Technology
 Hanyang University
 1271 Sa-3 dong, Ansan 426-791
 Republic of Korea
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_publ_contact_author_email       hchun@hanyang.ac.kr
_publ_section_title
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Isoreticular Metal-Organic Polyhedral Networks Based on 5-Connecting
Paddlewheel Motifs
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2043
_journal_page_last               2047
_journal_paper_doi               10.1021/ic801784j
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         '[Zn4(2,7-ndc)4(dabco)(OH2)2]'
_chemical_formula_sum            'C54 H40 N2 O18 Zn4'
_chemical_formula_weight         1266.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            24
_cell_length_a                   46.627(6)
_cell_length_b                   46.627(6)
_cell_length_c                   46.627(6)
_cell_measurement_temperature    173(2)
_cell_volume                     101371(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Materials Studio 4.1'
_computing_publication_material  WORD
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       'omega scan'
_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  0.1404
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            82189
_diffrn_reflns_theta_full        20.83
_diffrn_reflns_theta_max         20.83
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  0.7997
_exptl_absorpt_correction_T_min  0.7204
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cut tetrahedral'
_exptl_crystal_F_000             15408
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.40
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.0000007(12)
_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   1.142
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         2634
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0607
_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^)+(0.0864P)^2^+103.1498P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1546
_reflns_number_gt                2186
_reflns_number_total             2634
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801784j_si_002_1.cif
_cod_data_source_block           ZND
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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_original_cell_volume        101374(24)
_cod_database_code               4301546