Assembly of Silver-Organic Frameworks and Discrete Molecules Containing Embedded 1,3-Butadiyne-1,4-diide with Ancillary Heteroaromatic N-Donor Ligands
Hu, Ting; Zhao, Liang; Mak, Thomas C. W.; Organometallics 31 (2012) 7539–; doi:10.1021/om300838r

data_4079569
_publ_section_title
;
 Assembly of Silver-Organic Frameworks and Discrete Molecules Containing
 Embedded 1,3-Butadiyne-1,4-diide with Ancillary Heteroaromatic N-Donor
 Ligands
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              7539
_journal_paper_doi               10.1021/om300838r
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C48 H32 Ag12 F30 N16 O20'
_chemical_formula_weight         3017.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.792(2)
_cell_angle_beta                 99.649(3)
_cell_angle_gamma                97.927(2)
_cell_formula_units_Z            3
_cell_length_a                   14.9245(19)
_cell_length_b                   16.1583(18)
_cell_length_c                   25.451(3)
_cell_measurement_reflns_used    106602
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      55.742
_cell_measurement_theta_min      4.715
_cell_volume                     5894.9(12)
_computing_cell_refinement       SAINT(Bruker,2001)
_computing_data_collection       APEX2(Bruker,2003)
_computing_data_reduction        APEX2(Bruker,2003)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0927
_diffrn_reflns_av_sigmaI/netI    0.0881
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            101269
_diffrn_reflns_theta_full        28.16
_diffrn_reflns_theta_max         28.16
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    3.064
_exptl_absorpt_correction_T_max  0.6399
_exptl_absorpt_correction_T_min  0.5793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4278
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         4.070
_refine_diff_density_min         -3.367
_refine_diff_density_rms         0.250
_refine_ls_extinction_coef       0.00022(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   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1726
_refine_ls_number_reflns         28440
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0953P)^2^+40.0996P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.2034
_reflns_number_gt                18722
_reflns_number_total             28440
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300838r_si_002.cif
_cod_data_source_block           6
_cod_database_code               4079569