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_7213634
_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            'C83 H46 Ag14 F30 N4 O27 S4'
_chemical_formula_weight         3739.66
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 93.01(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.0193(16)
_cell_length_b                   24.904(5)
_cell_length_c                   26.491(5)
_cell_measurement_reflns_used    9092
_cell_measurement_temperature    296
_cell_measurement_theta_max      29.1248
_cell_measurement_theta_min      1.7431
_cell_volume                     5283.3(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0878
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            53009
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    2.735
_exptl_absorpt_correction_T_max  0.6687
_exptl_absorpt_correction_T_min  0.6107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS(2009)
_exptl_crystal_density_diffrn    2.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3560
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.420
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         9307
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0988
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1789P)^2^+30.4431P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2915
_refine_ls_wR_factor_ref         0.3087
_reflns_number_gt                7922
_reflns_number_total             9307
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41752b.txt
_cod_data_source_block           lb
_cod_original_cell_volume        5283.4(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7213634