Thermodynamically controlled products: novel motif of metallohelicates stabilized by inter- and intra-helix hydrogen bonds
Zhang, Yugen; Jianmin, Li; Nishiura, Masayoshi; Hou, Hongyi; Deng, Wei; Imamoto, Tsuneo; Journal of the Chemical Society, Dalton Transactions  (2000) 293–; doi:10.1039/a908070h

data_7009015
_publ_section_title
;
 Thermodynamically controlled products: novel motif of metallohelicates
 stabilized by inter- and intra-helix hydrogen bonds
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              293
_journal_paper_doi               10.1039/a908070h
_journal_year                    2000
_chemical_formula_moiety         'C10 H16 Cd N4 O10 S2 '
_chemical_formula_sum            'C10 H16 Cd N4 O10 S2'
_chemical_formula_weight         528.79
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.90(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.804(2)
_cell_length_b                   24.97(2)
_cell_length_c                   6.190(5)
_cell_measurement_temperature    173.2
_cell_volume                     895.9(11)
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    'DIRDIF94 (PATTY)'
_diffrn_measured_fraction_theta_full 0.8759
_diffrn_measured_fraction_theta_max 0.8759
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1401
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_exptl_absorpt_coefficient_mu    1.513
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.960
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.70
_refine_diff_density_min         -1.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.788
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1365
_refine_ls_R_factor_gt           0.0653
_refine_ls_shift/su_max          0.0021
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00203|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0995
_reflns_number_gt                1365
_reflns_number_total             1391
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            a908070h.txt
_cod_data_source_block           Z903
_cod_original_cell_volume        895(1)
_cod_original_formula_sum        'C10 H16 Cd N4 O10 S2 '
_cod_database_code               7009015