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_7009014
_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_sum            'C6 H10 N4 O4 S2 Zn'
_chemical_formula_weight         331.67
_chemical_name_systematic        ' [Zn(maleic)(thiourea)2]n'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'Direct Methods (SIR92)'
_atom_sites_solution_secondary   difmap
_audit_creation_method           Sir
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.48(1)
_cell_length_b                   15.64(1)
_cell_length_c                   10.957(6)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      4
_cell_volume                     2481(3)
_computing_cell_refinement
;
;
_computing_data_collection
;
;
_computing_data_reduction        teXsan
_computing_molecular_graphics    ORTEPII
_computing_publication_material  WORD96
_computing_structure_refinement  teXsan
_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  0.051
_diffrn_reflns_number            2272
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         4.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  4
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.324
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_description       needle
_exptl_crystal_F_000             1344.00
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.60
_refine_diff_density_min         -1.17
_refine_ls_extinction_method     noref
_refine_ls_goodness_of_fit_ref   1.48
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2101
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.052
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/\s^2^(Fo)=1/\[sc^2^(Fo)+(p^2^/4)Fo^2^] where p=0.0800'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.079
_reflns_number_observed          2101
_reflns_number_total             2272
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            a908070h.txt
_cod_data_source_block           II
_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=0.0800' 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=0.0800'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2481(1)
_cod_original_sg_symbol_H-M      Pbca(No.61)
_cod_original_formula_sum        ' C6 H10 Zn N4 O4 S2 '
_cod_database_code               7009014