Architectural Diversity for Anion-Mediated Self-Assembly of Four Pairs of Silver(I) Polymeric Isomers Having Linear andV-Shaped Imidazole/Thiophene/Imidazole Bridging Spacers
Hu, Bin; Tao, Tao; Bin, Zheng-Yang; Peng, Yu-Xin; Ma, Bin-Bin; Huang, Wei; Crystal Growth & Design 14 (2014) 300–; doi:10.1021/cg401581q

data_4509977
_publ_section_title
;
 Architectural Diversity for Anion-Mediated Self-Assembly of Four Pairs of
 Silver(I) Polymeric Isomers Having Linear andV-Shaped
 Imidazole/Thiophene/Imidazole Bridging Spacers
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              300
_journal_paper_doi               10.1021/cg401581q
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C20 H16 Ag2 N9 O3 S2, N O3'
_chemical_formula_sum            'C20 H16 Ag2 N10 O6 S2'
_chemical_formula_weight         772.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.680(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.254(2)
_cell_length_b                   7.3495(13)
_cell_length_c                   13.555(2)
_cell_measurement_reflns_used    2418
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.5595
_cell_measurement_theta_min      2.7715
_cell_volume                     1235.3(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker 2000)'
_computing_data_reduction        'SAINT (Bruker 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6575
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    1.816
_exptl_absorpt_correction_T_max  0.8684
_exptl_absorpt_correction_T_min  0.8393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.076
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.705
_refine_diff_density_min         -2.541
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2178
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0927P)^2^+4.8772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1664
_refine_ls_wR_factor_ref         0.1729
_reflns_number_gt                1826
_reflns_number_total             2178
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401581q_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1235.3(4)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4509977