A Luminescent 3D Organometallic Network Based on Silver Clusters and Star-like Tris(4-ethynylphenyl)amine
Li, Bao; Zhang, Tianle; Organometallics 34 (2015) 4796–; doi:10.1021/acs.organomet.5b00761

data_4086325
_publ_section_title
;
 A Luminescent 3D Organometallic Network Based on Silver Clusters and
 Star-like Tris(4-ethynylphenyl)amine
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4796
_journal_paper_doi               10.1021/acs.organomet.5b00761
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C144 H100 Ag47 N35 O101'
_chemical_formula_weight         9006.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   18.0608(5)
_cell_length_b                   18.0608(5)
_cell_length_c                   104.861(5)
_cell_measurement_reflns_used    6881
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      22.65
_cell_measurement_theta_min      2.54
_cell_volume                     29622.3(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1783
_diffrn_reflns_av_sigmaI/netI    0.1073
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       113
_diffrn_reflns_limit_l_min       -122
_diffrn_reflns_number            26632
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    4.647
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2013)'
_exptl_crystal_colour            deep-red
_exptl_crystal_density_diffrn    3.029
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             25356
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.501
_refine_diff_density_min         -1.991
_refine_diff_density_rms         0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         5592
_refine_ls_number_restraints     147
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1415
_refine_ls_R_factor_gt           0.0902
_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^)+(0.1097P)^2^+884.3140P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2178
_refine_ls_wR_factor_ref         0.2434
_reflns_number_gt                3295
_reflns_number_total             5592
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00761_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 4093 2015-10-18 17:28:56Z antanas 
;
_cod_original_cell_volume        29622.4(19)
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               4086325