Symmetrically Related Construction and Optical Properties of Two Noncentrosymmetric 3D Iodides of d(10) Cation (Cu(+), Ag(+)) Based on the N-Benzylpyridinium and Its Supramolecular Interactions.
Qiao, Yanrong; Hao, Pengfei; Fu, Yunlong; Inorganic chemistry 54 (2015) 8705–8710; doi:10.1021/acs.inorgchem.5b01331

data_4346359
_publ_section_title
;
 Symmetrically Related Construction and Optical Properties of Two
 Noncentrosymmetric 3D Iodides of d(10) Cation (Cu(+), Ag(+)) Based on the
 N-Benzylpyridinium and Its Supramolecular Interactions.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8705
_journal_page_last               8710
_journal_paper_doi               10.1021/acs.inorgchem.5b01331
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'Ag9 I13, 4(C12 H12 N)'
_chemical_formula_sum            'C48 H47 Ag9 I13 N4'
_chemical_formula_weight         3300.43
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 111.133(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.5616(13)
_cell_length_b                   15.4537(8)
_cell_length_c                   21.8953(13)
_cell_measurement_reflns_used    4709
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.8690
_cell_measurement_theta_min      3.1720
_cell_volume                     7120.6(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0710
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16004
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    8.089
_exptl_absorpt_correction_T_max  0.5297
_exptl_absorpt_correction_T_min  0.3401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    3.079
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5900
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         3.221
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.185
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_extinction_coef       0.000472(5)
_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   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         10512
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0545P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1076
_reflns_number_gt                9198
_reflns_number_total             10512
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01331_si_002.cif
_cod_data_source_block           compound2-293K
_cod_original_cell_volume        7120.6(7)
_cod_original_sg_symbol_Hall     'C -2yc '
_cod_original_sg_symbol_H-M      'C c '
_cod_database_code               4346359