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_4513544
_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_moiety         'C21 H14 Ag B F4 N2 S3'
_chemical_formula_sum            'C21 H14 Ag B F4 N2 S3'
_chemical_formula_weight         585.20
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 103.638(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7643(19)
_cell_length_b                   17.055(3)
_cell_length_c                   12.542(2)
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      1.5
_cell_volume                     2237.6(7)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker Kappa APEX II'
_computing_data_reduction        'Bruker APEX II'
_computing_molecular_graphics    Mercury
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'Omega and phi scan'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         2.915
_exptl_absorpt_coefficient_mu    1.226
_exptl_absorpt_correction_T_max  0.745987
_exptl_absorpt_correction_T_min  0.692492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_description       Block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.988
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.00012(9)
_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   1.192
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4390
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0155P)^2^+8.1866P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1185
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3801
_reflns_number_total             4390
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b00698_si_002.cif
_cod_data_source_block           FigS1_3_AgBF4_C7H8
_cod_depositor_comments
'Adding full bibliography for 4513539--4513545.cif.'
_cod_original_cell_volume        2237.7(7)
_cod_database_code               4513544
_shelx_estimated_absorpt_t_min   0.627
_shelx_estimated_absorpt_t_max   0.976
_shelxl_version_number           2014-3
_shelx_res_checksum              99047
_shelx_hkl_checksum              27487