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_7049481
_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         'C11 H10 Cl2 Cu N2 O3 S, 0.5(O)'
_chemical_formula_sum            'C11 H10 Cl2 Cu N2 O3.5 S'
_chemical_formula_weight         392.71
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                92.816(5)
_cell_angle_beta                 97.234(5)
_cell_angle_gamma                100.802(5)
_cell_formula_units_Z            2
_cell_length_a                   7.6414(5)
_cell_length_b                   8.3115(6)
_cell_length_c                   12.1704(9)
_cell_measurement_reflns_used    3418
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.242
_cell_measurement_theta_min      5.166
_cell_volume                     751.12(9)
_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 0.934
_diffrn_measured_fraction_theta_max 0.940
_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  0.0449
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 0.934
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9700
_diffrn_reflns_point_group_measured_fraction_full 0.934
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.043
_diffrn_reflns_theta_min         5.166
_exptl_absorpt_coefficient_mu    1.958
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0686 before and 0.0469 after correction.
The Ratio of minimum to maximum transmission is 0.8400.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             394
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0413
_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^)+(0.0494P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.1019
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2316
_reflns_number_total             3418
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00257j2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7049479--7049484.cif.'
_cod_original_formula_sum        'C11 H10 Cl2 Cu N2 O3.50 S'
_cod_database_code               7049481
_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.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
2.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              96663
_olex2_submission_special_instructions 'No special instructions were received'