Not Too Big and Not Too Small: “Goldilocks” Anion Size for Three-Dimensional Metal‒Organic Frameworks Containing Oligothiophene Dinitrile Ligands (C4H2S)n(CN)2(n= 1, 2, 3) Bridging Silver(I) Cations
Andreychuk, Nicholas R.; Allard, Sheena R.; Parent, Shawna L. M.; Assoud, Abdeljalil; MacKinnon, Craig D.; Crystal Growth & Design 15 (2015) 4377–; doi:10.1021/acs.cgd.5b00698

data_4513540
_publ_section_title
;
 Not Too Big and Not Too Small: &#x201C;Goldilocks&#x201D; Anion Size for
 Three-Dimensional Metal--Organic Frameworks Containing Oligothiophene
 Dinitrile Ligands (C4H2S)n(CN)2(n= 1, 2, 3) Bridging Silver(I) Cations
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4377
_journal_paper_doi               10.1021/acs.cgd.5b00698
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C20 H11 Ag B F4 N3 O2 S3'
_chemical_formula_weight         616.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 107.265(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.282(3)
_cell_length_b                   16.864(5)
_cell_length_c                   13.621(4)
_cell_measurement_temperature    296(2)
_cell_volume                     2255.4(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16928
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    1.229
_exptl_absorpt_correction_T_max  0.9299
_exptl_absorpt_correction_T_min  0.6945
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'APEX II'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.00313(14)
_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   1.184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         6512
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0135P)^2^+1.2792P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0776
_reflns_number_gt                5115
_reflns_number_total             6512
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00698_si_002.cif
_cod_data_source_block           3_AgBF4_C6H5NO2
_cod_depositor_comments
'Adding full bibliography for 4513539--4513545.cif.'
_cod_original_sg_symbol_H-M      P2_1/n
_cod_database_code               4513540