A spontaneously resolved chiral molecular box: a cyclic tetranuclear ZnII complex with DPTZ (DPTZ = 3,6-di-2-pyridyl-1,2,4,5-tetrazine)
Bu, Xian-He; Tanaka, Kentaro; Shionoya, Mitsuhiko; Biradha, Kumar; Morishita, Hiromasa; Furusho, Sanae; Chemical Communications  (2000) 971–; doi:10.1039/a909742b

data_7110812
_publ_contact_author
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     Prof. Mitsuhiko Shionoya
     Department of Chemistry
     School of Science
     The University of Tokyo
     Hongo, Bunkyo-ku, Tokyo 113-0033
     Japan
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_publ_section_title
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 A spontaneously resolved chiral molecular box: a cyclic tetranuclear ZnII
 complex with DPTZ (DPTZ = 3,6-di-2-pyridyl-1,2,4,5-tetrazine)
;
_journal_issue                   11
_journal_name_full               'Chemical Communications'
_journal_page_first              971
_journal_paper_doi               10.1039/a909742b
_journal_year                    2000
_chemical_formula_sum            'C66 H66 Cl14 N32 O36 Zn4'
_chemical_formula_weight         2641.29
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_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            4
_cell_length_a                   13.6982(17)
_cell_length_b                   30.091(4)
_cell_length_c                   25.195(3)
_cell_measurement_temperature    193(2)
_cell_volume                     10385(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0862
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15576
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    1.368
_exptl_absorpt_correction_T_max  0.8530
_exptl_absorpt_correction_T_min  0.7714
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5328
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.032(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         10552
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0617P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1218
_reflns_number_gt                6744
_reflns_number_total             10552
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a909742bsup1.cif
_cod_data_source_block           zn(box)1
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2221
_cod_database_code               7110812