Supramolecular Silver(I), Copper(I), and Mercury(II) Complexes with Thiamacrocycles Exhibiting Different Types of Endo- or Exocoordination Modes: From Monomer and Dimer to One-Dimensional and Two-Dimensional Polymers
Kim, Hyun Jee; Park, In-Hyeok; Lee, Ji-Eun; Park, Ki-Min; Lee, Shim Sung; Crystal Growth & Design 14 (2014) 6269–; doi:10.1021/cg500966z

data_4512390
_publ_section_title
;
 Supramolecular Silver(I), Copper(I), and Mercury(II) Complexes with
 Thiamacrocycles Exhibiting Different Types of Endo- or Exocoordination
 Modes: From Monomer and Dimer to One-Dimensional and Two-Dimensional
 Polymers
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              6269
_journal_paper_doi               10.1021/cg500966z
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C46 H52 Ag2 F6 O8 S6'
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_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 78.449(9)
_cell_angle_gamma                78.738(12)
_cell_formula_units_Z            1
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_cell_length_b                   10.357(5)
_cell_length_c                   12.430(6)
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_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.14
_cell_measurement_theta_min      2.64
_cell_volume                     1223.5(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
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_diffrn_measurement_method       'phi and omega scans'
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_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.131
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_exptl_absorpt_correction_type   'empirical (SADABS)'
_exptl_crystal_colour            colorless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0463P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1401
_reflns_number_gt                2385
_reflns_number_total             4733
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500966z_si_002.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4512387--4512397.cif.
;
_cod_original_cell_volume        1223.6(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4512390