Anion-Controlled Assembly of Silver(I)/Aminobenzonitrile Compounds: Syntheses, Crystal Structures, and Photoluminescence Properties
Liu, Fu-Jing; Sun, Di; Hao, Hong-Jun; Huang, Rong-Bin; Zheng, Lan-Sun; Crystal Growth & Design 12 (2012) 354–; doi:10.1021/cg201159z

data_4502915
_publ_section_title
;
 Anion-Controlled Assembly of Silver(I)/Aminobenzonitrile Compounds:
 Syntheses, Crystal Structures, and Photoluminescence Properties
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              354
_journal_paper_doi               10.1021/cg201159z
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C14 H12 Ag N4, N O3'
_chemical_formula_sum            'C14 H12 Ag N5 O3'
_chemical_formula_weight         406.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2011-08-15 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.949(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.251(2)
_cell_length_b                   11.315(2)
_cell_length_c                   16.222(4)
_cell_measurement_reflns_used    3131
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      56.865
_cell_measurement_theta_min      5.134
_cell_volume                     1481.7(6)
_computing_cell_refinement       'SMART (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3922
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.57
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.383
_exptl_absorpt_correction_T_max  0.8741
_exptl_absorpt_correction_T_min  0.7694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0275
_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^)+(0.0258P)^2^+1.9705P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0640
_reflns_number_gt                1418
_reflns_number_total             1451
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201159z_si_002.cif
_cod_data_source_block           p1
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4502915