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_4320964
_publ_contact_author
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        Yugen Zhang
        Department of Chemistry
        University of Science and Technology of China
        Hefei, Anhui 230026,
        P. R. China
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_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
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 A Novel \a-Helix-Liked Metallohelicate Series and Their Structural
 Adjustments for the Isomorphous Substitution
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_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 Cd N4 O4 S2'
_chemical_formula_weight         366.69
_chemical_name_systematic        ' [Cd(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     Patterson
_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                   8.14050(10)
_cell_length_b                   9.6384(2)
_cell_length_c                   14.8755(4)
_cell_measurement_temperature    293(1)
_cell_volume                     1167.15(4)
_computing_cell_refinement
;
;
_computing_data_collection
;
;
_computing_data_reduction        Mo1EN/PC
_computing_molecular_graphics    ORTEPII
_computing_publication_material  MS-WORD
_computing_structure_refinement  'SHELXL-92 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(1)
_diffrn_measurement_device       ' siemens SMART/CCD '
_diffrn_measurement_method       Omega-theta-scans
_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  0.016
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  4
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.233
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.707931
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.087
_exptl_crystal_description       needle
_exptl_crystal_F_000             720.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.235
_refine_ls_extinction_coef       0.002(0)
_refine_ls_extinction_expression Fc^*^=kFc1+0.001xFc^2^\l^3^/sin(2\q)^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_obs   1.050
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1989
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0154
_refine_ls_R_factor_obs          0.0146
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/\s^2^(Fo^2^)+(0.0441P)^2^+14.6079P where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0336
_refine_ls_wR_factor_obs         0.0333
_reflns_number_observed          1989
_reflns_number_total             3767
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990911d_2.cif
_cod_data_source_block           sau3
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/\s^2^(Fo^2^)+(0.0441P)^2^+14.6079P where P=(Fo^2^+2Fc^2^)/3' 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^2^)+(0.0441P)^2^+14.6079P where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_formula_sum        ' C5 H10 Cd N4 O4 S2 '
_cod_database_code               4320964