Supramolecular topology design of silver(i) and copper(ii) coordination polymers through a new semi-rigid sulfonyl ligand with different anion templates.
Qin, Zhaoxian; Zhao, Li; Li, Zhiwen; Tian, Shanli; Xiao, Qian; Deng, Yuheng; Zhang, Jiangwei; Li, Gao; Wan, Chongqing; Dalton transactions (Cambridge, England : 2003) 48 (2019) 6730–6737; doi:10.1039/c9dt00257j

data_7049484
_publ_section_title
;
 Supramolecular topology design of silver(i) and copper(ii) coordination
 polymers through a new semi-rigid sulfonyl ligand with different anion
 templates.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6730
_journal_page_last               6737
_journal_paper_doi               10.1039/c9dt00257j
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C13 H10 Ag F3 N2 O4 S'
_chemical_formula_sum            'C13 H10 Ag F3 N2 O4 S'
_chemical_formula_weight         455.16
_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_date             2019-03-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-03-05 deposited with the CCDC.    2019-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.116(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2069(6)
_cell_length_b                   10.3554(6)
_cell_length_c                   16.4755(11)
_cell_measurement_reflns_used    3433
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.242
_cell_measurement_theta_min      2.254
_cell_volume                     1541.32(17)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.907
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22585
_diffrn_reflns_point_group_measured_fraction_full 0.907
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.974
_diffrn_reflns_theta_min         2.254
_exptl_absorpt_coefficient_mu    1.498
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0578 before and 0.0416 after correction.
The Ratio of minimum to maximum transmission is 0.8415.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3433
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0636P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1187
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2015
_reflns_number_total             3433
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00257j2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7049479--7049484.cif.'
_cod_database_code               7049484
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C12-O3 = C12-O4
 1.23 with sigma of 0.02
 C12-C13
 1.58 with sigma of 0.02
3. Rigid bond restraints
 F3, C13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C12, O4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C13) = Uanis(C12)
5.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11)
;
_shelx_res_checksum              73384
_olex2_submission_special_instructions 'No special instructions were received'