Stacks and clips: Uncanny similarities in the modes of self-assembly in tenary Ag(I) complexes with 1,2-diazines and chelating heteroarenes.
Türkmen, Yunus E.; Sen, Saikat; Rawal, Viresh H.; CrystEngComm / RSC 2013 (2013) 4221–4224; doi:10.1039/C3CE40500A

data_7210211
_publ_section_title
;
 Stacks and clips: Uncanny similarities in the modes of self-assembly in
 tenary Ag(I) complexes with 1,2-diazines and chelating heteroarenes.
;
_journal_issue                   21
_journal_name_full               'CrystEngComm / RSC'
_journal_page_first              4221
_journal_page_last               4224
_journal_paper_doi               10.1039/C3CE40500A
_journal_volume                  2013
_journal_year                    2013
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C56 H42 Ag4 N14, 4(C2 F6 N O4 S2)'
_chemical_formula_sum            'C64 H42 Ag4 F24 N18 O16 S8'
_chemical_formula_weight         2463.2
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-01-23T11:19:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 110.691(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.8120(19)
_cell_length_b                   22.261(2)
_cell_length_c                   20.920(2)
_cell_measurement_reflns_used    7341
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      46.29
_cell_measurement_theta_min      4.38
_cell_volume                     8195.7(14)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
'PLATON (Spek, 2003) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoKa
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_diffrn_reflns_av_R_equivalents  0.0714
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_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            60575
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    1.277
_exptl_absorpt_correction_T_max  0.7934
_exptl_absorpt_correction_T_min  0.5677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.996
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4848
_exptl_crystal_size_max          0.5
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_refine_ls_number_reflns         14987
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_refine_ls_restrained_S_all      0.901
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0398P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.1002
_reflns_number_gt                9993
_reflns_number_total             14987
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3ce40500a.txt
_cod_data_source_block           platon_acc_final
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

 Adding full bibliography for 7210209--7210212.cif.
;
_cod_original_cell_volume        8195.6(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7210211