Silver(i)‒organic frameworks assembled with flexible supramolecular synthons with a pendant ethynide arm attached to the heteroaryl skeleton
Li, Bo; Huang, Ren-Wu; Yao, Hong-Chang; Zang, Shuang-Quan; Mak, Thomas C. W.; CrystEngComm 16 (2014) 723–; doi:10.1039/c3ce41752b

data_7213635
_publ_section_title
;
 Silver(i)--organic frameworks assembled with flexible supramolecular
 synthons with a pendant ethynide arm attached to the heteroaryl skeleton
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              723
_journal_paper_doi               10.1039/c3ce41752b
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C70 H58 Ag9 N9 O22 S7'
_chemical_formula_weight         2572.50
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_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                 109.46(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.346(3)
_cell_length_b                   24.558(5)
_cell_length_c                   22.739(5)
_cell_measurement_reflns_used    11874
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.0681
_cell_measurement_theta_min      1.9112
_cell_volume                     8080(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18965
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    2.391
_exptl_absorpt_correction_T_max  0.6728
_exptl_absorpt_correction_T_min  0.6463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS(2009)
_exptl_crystal_density_diffrn    2.115
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5008
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.167
_refine_diff_density_min         -1.359
_refine_diff_density_rms         0.179
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1046
_refine_ls_number_reflns         8356
_refine_ls_number_restraints     181
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0763
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1283P)^2^+110.0252P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2095
_refine_ls_wR_factor_ref         0.2161
_reflns_number_gt                7404
_reflns_number_total             8356
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41752b.txt
_cod_data_source_block           1a
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7213635