A Novel α-Helix-Liked Metallohelicate Series and Their Structural Adjustments for the Isomorphous Substitution
Yugen Zhang; Jianmin Li; Jinhua Chen; Qibin Su; Wei Deng; Masayoshi Nishiura; Tsuneo Imamoto; Xintao Wu; Quanming Wang; Inorganic Chemistry 39 (2000) 2330–2336; doi:10.1021/ic990911d

data_4320967
_publ_contact_author
;
        Yugen Zhang
        Department of Chemistry
        University of Science and Technology of China
        Hefei, Anhui 230026,
        P. R. China
;
_publ_contact_author_email       zhangyg@ustc.edu.cn
_publ_contact_author_fax         86-551-3631760
_publ_contact_author_phone       86-551-3603018
_publ_section_title
;
 A Novel \a-Helix-Liked Metallohelicate Series and Their Structural
 Adjustments for the Isomorphous Substitution
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2330
_journal_page_last               2336
_journal_paper_doi               10.1021/ic990911d
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C5 H10 Cd0.5 N4 O4 S2 Zn0.5'
_chemical_formula_weight         343.17
_chemical_name_systematic        '[Cd0.50Zn0.50(CH2(COO)2)(SC(NH2)2]n'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_type_scat_source
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_audit_creation_method           Sir
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.481(2)
_cell_length_b                   14.710(8)
_cell_length_c                   8.076(1)
_cell_measurement_temperature    173(1)
_cell_volume                     1126.3(7)
_computing_cell_refinement
;
;
_computing_data_collection
;
;
_computing_data_reduction        ' teXsan Ver. 1.10'
_computing_molecular_graphics    ORTEPII
_computing_publication_material  WORD96
_computing_structure_refinement  ' teXsan Ver. 1.10'
_computing_structure_solution    Sir92
_diffrn_ambient_temperature      173(1)
_diffrn_measurement_device       'Rigaku RAXIS-II'
_diffrn_measurement_method       'image plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.082
_diffrn_reflns_number            1160
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  4
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.556
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.024
_exptl_crystal_description       needle
_exptl_crystal_F_000             648.00
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.93
_refine_diff_density_min         -1.28
_refine_ls_extinction_method     noref
_refine_ls_goodness_of_fit_ref   2.57
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1112
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.082
_refine_ls_shift/esd_max         0.15
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w=1/\s^2^(Fo)=1/\[sc^2^(Fo)+(p^2^/4)Fo^2^] where p=0.0700'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.113
_reflns_number_observed          1112
_reflns_number_total             1160
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            ic990911d_5.cif
_cod_data_source_block           sau3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/\s^2^(Fo)=1/\[sc^2^(Fo)+(p^2^/4)Fo^2^] where p=0.0700' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/\s^2^(Fo)=1/\[sc^2^(Fo)+(p^2^/4)Fo^2^] where p=0.0700'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1126.3(5)
_cod_original_formula_sum        ' C5H10Cd0.50Zn0.50N4O4S2 '
_cod_database_code               4320967