From 3D interpenetrated polythreading to 3D non-interpenetrated polythreading: SBU modulation in a dual-ligand system
Bu, Yang; Jiang, Feilong; Zhou, Kang; Gai, Yanli; Hong, Maochun; CrystEngComm 16 (2014) 1249–; doi:10.1039/c3ce42050g

data_7213644
_publ_section_title
;
 From 3D interpenetrated polythreading to 3D non-interpenetrated
 polythreading: SBU modulation in a dual-ligand system
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1249
_journal_paper_doi               10.1039/c3ce42050g
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C52 H46 Cd2 N6 O12 S2'
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; 
 ? 
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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'CrysAlisPro, Agilent Technologies,Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)'
_computing_data_collection
'CrysAlisPro, Agilent Technologies,Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies,Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Atlas'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_number            91076
_diffrn_reflns_theta_full        25.00
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_diffrn_reflns_theta_min         2.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
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_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_T_max  0.9047
_exptl_absorpt_correction_T_min  0.8217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies,Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.742
_refine_diff_density_min         -1.967
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         8651
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0233P)^2^+3.9550P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0580
_reflns_number_gt                7683
_reflns_number_total             8651
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42050g.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2457.59(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7213644