Solvent-induced syntheses of 2D/3D [AgSCN]n-based supramolecular isomers with unusual topologies: structural, theoretical and nonlinear optical studies
Li, Jianghua; Meng, Suci; Zhang, Jinfang; Song, Yinglin; Huang, Zhipeng; Zhao, Huajian; Wei, Hongyang; Huang, Wenjiang; Cifuentes, Marie P.; Humphrey, Mark G.; Zhang, Chi; CrystEngComm 14 (2012) 2787–; doi:10.1039/c2ce06610f

data_7207649
_publ_section_title
;
 Solvent-induced syntheses of 2D/3D [AgSCN]n-based supramolecular isomers
 with unusual topologies: structural, theoretical and nonlinear optical
 studies
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              2787
_journal_paper_doi               10.1039/c2ce06610f
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C7 H12 Ag N5 S'
_chemical_formula_weight         306.16
_chemical_name_systematic
;
?
;
_space_group_IT_number           26
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2'
_symmetry_space_group_name_H-M   'P m c 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.2611(13)
_cell_length_b                   6.4887(13)
_cell_length_c                   12.483(3)
_cell_measurement_reflns_used    2276
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.1250
_cell_measurement_theta_min      3.1395
_cell_volume                     507.14(19)
_computing_cell_refinement       'CrystalClear(Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear(Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear(Rigaku Inc., 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3780
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    2.160
_exptl_absorpt_correction_T_max  0.5649
_exptl_absorpt_correction_T_min  0.3349
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.005
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_coef       0.074(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1236
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0190
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0362P)^2^+0.0655P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0534
_refine_ls_wR_factor_ref         0.0534
_reflns_number_gt                1229
_reflns_number_total             1236
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06610f.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      Pmc21
_cod_database_code               7207649