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_7210210
_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         'C34 H26 Ag2 N8, 2(C2 F6 N O4 S2), C H2 Cl2'
_chemical_formula_sum            'C39 H28 Ag2 Cl2 F12 N10 O8 S4'
_chemical_formula_weight         1407.63
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-01-23T11:08:16-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 110.187(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.259(2)
_cell_length_b                   23.277(4)
_cell_length_c                   16.617(3)
_cell_measurement_reflns_used    5664
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      46.33
_cell_measurement_theta_min      4.37
_cell_volume                     4813.5(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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_unetI/netI     0.0818
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35906
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.209
_exptl_absorpt_correction_T_max  0.6633
_exptl_absorpt_correction_T_min  0.6245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         8938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0394P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                6324
_reflns_number_total             8938
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c3ce40500a.txt
_cod_data_source_block           platon_acc
_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_sg_symbol_H-M      'P 21/c'
_cod_database_code               7210210