Looking for the origin of the switch between coordination-captured helicates and catenates.
Aboshyan-Sorgho, Lilit; Cantuel, Martine; Bernardinelli, Gérald; Piguet, Claude; Dalton transactions (Cambridge, England : 2003) 41 (2012) 7218–7226; doi:10.1039/c2dt30414g

data_7019460
_publ_section_title
;
 Looking for the origin of the switch between coordination-captured
 helicates and catenates.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7218
_journal_page_last               7226
_journal_paper_doi               10.1039/c2dt30414g
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety
;
C52 H47 Cl F3 N11 O5 S Zn2 , 2(C2 F6 O6 S2) , 4(C2 H3 N) '
;
_chemical_formula_sum            'C62 H59 Cl F9 N15 O11 S3 Zn2'
_chemical_formula_weight         1623.7
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.0.1
_audit_creation_date             2007-04-30
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             2012-02-03
_cell_angle_alpha                68.137(8)
_cell_angle_beta                 71.102(7)
_cell_angle_gamma                73.688(8)
_cell_formula_units_Z            2
_cell_length_a                   12.4234(8)
_cell_length_b                   17.5344(12)
_cell_length_c                   18.8655(13)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    150
_cell_measurement_theta_max      51.2
_cell_measurement_theta_min      3.5
_cell_volume                     3547.8(5)
_computing_cell_refinement       'CELL (Stoe & Cie, 1999)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 1999)'
_computing_data_reduction        'XRED (Stoe & Cie, 1999)'
_computing_molecular_graphics    xtal_gx3
_computing_publication_material  xtal_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 6
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Stoe Ipds'
_diffrn_measurement_method       \f
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .095
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26547
_diffrn_reflns_theta_full        25.3
_diffrn_reflns_theta_max         25.3
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .894
_exptl_absorpt_correction_T_max  .9495
_exptl_absorpt_correction_T_min  .8203
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.52
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1660
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .13
_exptl_crystal_size_min          .054
_refine_diff_density_max         1.151
_refine_diff_density_min         -1.015
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01(1)
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     1000
_refine_ls_number_reflns         5816
_refine_ls_R_factor_gt           .051
_refine_ls_shift/su_max          .015
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     \w=1/[\s^2^(Fo)+0.00025(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .046
_reflns_number_gt                5709
_reflns_number_total             12893
_reflns_threshold_expression     'refl observed if Fo > 2.99 \s(Fo)'
_cod_data_source_file            c2dt30414g.txt
_cod_data_source_block           LILIT
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               7019460