A new nanocrystalline inorganic-organic hybrid exhibiting semiconducting properties and applications.
Du, Haijuan; Zhang, Wenli; Wang, Chaohai; Niu, Yunyin; Hou, Hongwei; Dalton transactions (Cambridge, England : 2003) 45 (2016) 2624–2628; doi:10.1039/c5dt04508h

data_7037692
_publ_section_title
;
 A new nanocrystalline inorganic-organic hybrid exhibiting semiconducting
 properties and applications.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2624
_journal_page_last               2628
_journal_paper_doi               10.1039/c5dt04508h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         '2(C24 H22 N2), Ag5 Br9'
_chemical_formula_sum            'C48 H44 Ag5 Br9 N4'
_chemical_formula_weight         1935.41
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-08-31
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-12-07 deposited with the CCDC.
2015-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                73.325(6)
_cell_angle_beta                 78.580(6)
_cell_angle_gamma                66.409(6)
_cell_formula_units_Z            1
_cell_length_a                   10.4312(4)
_cell_length_b                   11.1981(8)
_cell_length_c                   13.2196(10)
_cell_measurement_reflns_used    3880
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.0840
_cell_measurement_theta_min      3.4470
_cell_volume                     1349.52(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_details
;
  1 omega  -25.00   21.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1323  -99.0000  -30.0000 46

  2 omega  -70.00  -34.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1323  133.0000  144.0000 36

  3 omega   23.00   56.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7104  -99.0000  120.0000 33

  4 omega   37.00   92.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7104  178.0000   30.0000 55

  5 omega  -51.00   36.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7104  -37.0000   60.0000 87

  6 omega  -32.00   88.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7104    0.0000   90.0000 120

  7 omega   -2.00   56.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7104   57.0000  150.0000 58
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0336233000
_diffrn_orient_matrix_UB_12      0.0697525000
_diffrn_orient_matrix_UB_13      -0.0203876000
_diffrn_orient_matrix_UB_21      -0.0194199000
_diffrn_orient_matrix_UB_22      0.0096783000
_diffrn_orient_matrix_UB_23      0.0524297000
_diffrn_orient_matrix_UB_31      0.0636215000
_diffrn_orient_matrix_UB_32      0.0093801000
_diffrn_orient_matrix_UB_33      -0.0010153000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.850
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11957
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.111
_diffrn_reflns_theta_min         3.216
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    8.481
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.381
_exptl_crystal_description       bulk
_exptl_crystal_F_000             910
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.368
_refine_diff_density_min         -1.364
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         6172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0399P)^2^+0.4390P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0976
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4360
_reflns_number_total             6172
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04508h2.cif
_cod_data_source_block           nyy14100904a
_cod_depositor_comments          'Adding full bibliography for 7037692.cif.'
_cod_original_cell_volume        1349.53(17)
_cod_database_code               7037692
_audit_block_doi                 10.5517/cc1jvk20
_chemical_oxdiff_formula         C20H20N4Ag1Br1
_shelx_estimated_absorpt_t_max   0.344
_shelx_estimated_absorpt_t_min   0.282
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: Ag3(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C19(H19A,H19B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C23(H23),
  C24(H24)
;
_shelx_res_checksum              71603
_shelx_hkl_checksum              58486
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'