Involvement of various anions in tuning the structure of silver(i) coordination polymers based on a S-donor ligand: syntheses, crystal structure and uptake properties
Soleymani-Babadi, Susan; Beheshti, Azizolla; Bahrani-Pour, Maryam; Salahshournia, Behrang; Zafarian, Hamid-Reza; Trzybiński, Damian; Mayer, Peter; Wozniak, Krzysztof; CrystEngComm 23 (2021) 7502–7516; doi:10.1039/D1CE00172H

data_7243520
_publ_section_title
;
 Involvement of various anions in tuning the structure of silver(i)
 coordination polymers based on a S-donor ligand: syntheses, crystal
 structure and uptake properties
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              7502
_journal_page_last               7516
_journal_paper_doi               10.1039/D1CE00172H
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C30 H42 Ag3 N12 S6, 3(F6 P)'
_chemical_formula_sum            'C30 H42 Ag3 F18 N12 P3 S6'
_chemical_formula_weight         1521.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-10-05
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2019-07-25 deposited with the CCDC.	2021-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.442(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5320(15)
_cell_length_b                   11.1150(7)
_cell_length_c                   27.2509(18)
_cell_measurement_reflns_used    2341
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.1720
_cell_measurement_theta_min      2.9570
_cell_volume                     4939.6(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4391
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0035621000
_diffrn_orient_matrix_UB_12      0.1143475000
_diffrn_orient_matrix_UB_13      -0.0315384000
_diffrn_orient_matrix_UB_21      0.0823328000
_diffrn_orient_matrix_UB_22      -0.0417127000
_diffrn_orient_matrix_UB_23      -0.0135315000
_diffrn_orient_matrix_UB_31      -0.0461259000
_diffrn_orient_matrix_UB_32      -0.0662626000
_diffrn_orient_matrix_UB_33      -0.0459111000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            9140
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         2.930
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    13.752
_exptl_absorpt_correction_T_max  0.675
_exptl_absorpt_correction_T_min  0.119
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.046
_exptl_crystal_description       needle
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.538
_refine_diff_density_min         -1.489
_refine_diff_density_rms         0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         9140
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0770
_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^)+(0.1541P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1970
_refine_ls_wR_factor_ref         0.2273
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5935
_reflns_number_total             9140
_reflns_threshold_expression     'I > 2\s(I)'
_twin_special_details
;
Component 2 rotated by -179.9531\% 
 around [0.71 -0.00 -0.71] (reciprocal) or [0.96 0.00 -0.29] (direct)
;
_cod_data_source_file            d1ce00172h2.cif
_cod_data_source_block           2017_09_07_dt_pb83_n_twin1_hklf4
_cod_depositor_comments
'Adding full bibliography for 7243516--7243520.cif.'
_cod_database_code               7243520
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H2(0.044) H3(0.042) H4A(0.054) H4B(0.054) H4C(0.054) H5A(0.038)
 H5B(0.038) H6A(0.038) H6B(0.038) H8(0.042) H9(0.05) H10A(0.056) H10B(0.056)
 H10C(0.056) H12(0.04) H13(0.037) H14A(0.06) H14B(0.06) H14C(0.06) H15A(0.036)
 H15B(0.036) H16A(0.034) H16B(0.034) H18(0.035) H19(0.036) H20A(0.046)
 H20B(0.046) H20C(0.046) H22(0.042) H23(0.038) H24A(0.055) H24B(0.055)
 H24C(0.055) H25A(0.028) H25B(0.028) H26A(0.032) H26B(0.032) H28(0.03)
 H29(0.032) H30A(0.047) H30B(0.047) H30C(0.047)
 Fixed X: H2(0.6618) H3(0.7834) H4A(0.4743) H4B(0.505) H4C(0.503) H5A(0.8048)
 H5B(0.7265) H6A(0.8072) H6B(0.727) H8(0.9861) H9(0.9466) H10A(0.8058)
 H10B(0.899) H10C(0.8724) H12(0.0576) H13(0.1779) H14A(0.0907) H14B(0.0247)
 H14C(0.0909) H15A(0.3649) H15B(0.3401) H16A(0.3329) H16B(0.2921) H18(0.5294)
 H19(0.3862) H20A(0.6551) H20B(0.657) H20C(0.6434) H22(0.4451) H23(0.5707)
 H24A(0.2831) H24B(0.2898) H24C(0.2704) H25A(0.5368) H25B(0.6058) H26A(0.5578)
 H26B(0.6126) H28(0.8579) H29(0.7663) H30A(0.8391) H30B(0.7614) H30C(0.759)
 Fixed Y: H2(0.7833) H3(0.7357) H4A(0.7548) H4B(0.7505) H4C(0.8732)
 H5A(0.6688) H5B(0.6577) H6A(0.8816) H6B(0.8732) H8(0.7703) H9(0.8242)
 H10A(0.7389) H10B(0.7704) H10C(0.6404) H12(0.6453) H13(0.6594) H14A(0.5146)
 H14B(0.5972) H14C(0.6534) H15A(0.6111) H15B(0.668) H16A(0.4197) H16B(0.4705)
 H18(0.4775) H19(0.5091) H20A(0.4881) H20B(0.4314) H20C(0.349) H22(0.8239)
 H23(0.8265) H24A(0.9585) H24B(0.8441) H24C(0.8301) H25A(0.8766) H25B(0.825)
 H26A(1.07) H26B(1.0247) H28(1.0337) H29(0.9923) H30A(1.0863) H30B(1.1657)
 H30C(1.0274)
 Fixed Z: H2(0.2489) H3(0.3127) H4A(0.3019) H4B(0.2505) H4C(0.2786)
 H5A(0.4046) H5B(0.4302) H6A(0.4176) H6B(0.4414) H8(0.5597) H9(0.4727)
 H10A(0.6216) H10B(0.6363) H10C(0.6181) H12(0.3767) H13(0.3363) H14A(0.492)
 H14B(0.4607) H14C(0.5021) H15A(0.4277) H15B(0.3747) H16A(0.3973) H16B(0.3455)
 H18(0.2763) H19(0.2793) H20A(0.3883) H20B(0.3358) H20C(0.3804) H22(0.768)
 H23(0.7362) H24A(0.6952) H24B(0.7293) H24C(0.6713) H25A(0.6002) H25B(0.6414)
 H26A(0.6304) H26B(0.6794) H28(0.6184) H29(0.6781) H30A(0.5265) H30B(0.5091)
 H30C(0.4977)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.602
_oxdiff_exptl_absorpt_empirical_full_min 0.568
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2