Spontaneously Resolved Chiral Interpenetrating 3-D Nets with Two Different Zinc Coordination Polymers
Masaaki Sasa; Kentaro Tanaka; Xian-He Bu; Motoo Shiro; Mitsuhiko Shionoya; Journal of the American Chemical Society 123 (2001) 10750–10751; doi:10.1021/ja0116324

data_4115746
_publ_contact_author_address
;
    Department of Chemistry, Graduate School of Science
    The Umiversity of Tokyo
    Hongo, Tokyo 113-0033, Japan
;
_publ_contact_author_email       ' shionoya@chem.s.u-tokyo.ac.jp '
_publ_contact_author_fax         ' 81-3-5841-8061 '
_publ_contact_author_name        ' Mitsuhiko Shionoya'
_publ_contact_author_phone       ' 81-3-5841-8061'
_publ_section_title
;
 Spontaneously Resolved Chiral Interpenetrating 3-D Nets with Two
 Different Zinc Coordination Polymers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10750
_journal_page_last               10751
_journal_paper_doi               10.1021/ja0116324
_journal_volume                  123
_journal_year                    2001
_chemical_formula_moiety
'C13 H11 N5 O Zn1/2 1+, C15 H12 N6 Zn1/2 1+, (Cl O4 1-)2, C2 H3 N'
_chemical_formula_sum            'C30 H26 Cl2 N12 O9 Zn'
_chemical_formula_weight         834.90
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      92
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_audit_creation_date             'Thu Feb  8 10:05:40 2001'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.3804(7)
_cell_length_b                   12.3804(7)
_cell_length_c                   46.505(2)
_cell_measurement_reflns_used    37819
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      2.1
_cell_volume                     7128.0(6)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'teXsan (MSC & Rigaku, 1999)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'teXsan (MSC & Rigaku, 1999)'
_computing_structure_refinement  'teXsan (MSC & Rigaku, 1999)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9958
_diffrn_measured_fraction_theta_max 0.9958
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.121
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_number            66616
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.38
_refine_diff_density_min         -0.88
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     489
_refine_ls_number_reflns         5959
_refine_ls_R_factor_gt           0.0690
_refine_ls_shift/su_max          0.0007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.07900(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1683
_reflns_number_gt                3373
_reflns_number_total             5978
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja0116324.cif
_cod_data_source_block           RGK597raplt_Tokyo_Univ._(P
_cod_original_cell_volume        7128.0(7)
_cod_original_formula_sum        'C30 H26 Cl2 N12 O9 Zn '
_cod_database_code               4115746