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_7009013
_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            'C5 H12 N2 O7 S Zn'
_chemical_formula_weight         309.60
_chemical_name_systematic        ' [Zn(maleic)(thiourea)(H2O)]2.4H2O'
_space_group_IT_number           2
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'Patterson (SAPI)'
_atom_sites_solution_secondary   difmap
_audit_creation_method           Sir
_cell_angle_alpha                108.65(8)
_cell_angle_beta                 96.21(5)
_cell_angle_gamma                97.77(9)
_cell_formula_units_Z            2
_cell_length_a                   9.087(9)
_cell_length_b                   9.859(10)
_cell_length_c                   6.87(1)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      4
_cell_volume                     570.2(12)
_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    SAPI
_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  0.072
_diffrn_reflns_number            1841
_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    2.357
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_description       plate
_exptl_crystal_F_000             316.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.72
_refine_diff_density_min         -1.49
_refine_ls_extinction_method     noref
_refine_ls_goodness_of_fit_ref   2.95
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1741
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.072
_refine_ls_shift/esd_max         0.00
_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=0.0700'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.119
_reflns_number_observed          1741
_reflns_number_total             1841
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            a908070h.txt
_cod_data_source_block           I
_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        570(1)
_cod_original_sg_symbol_H-M      P-1(No.2)
_cod_original_formula_sum        ' C5 H12 Zn N2 O7 S '
_cod_database_code               7009013