Mixed ligand complexes of silver(i) supported by highly fluorinated pyrazolates, and chelating and bridging N-heterocycles
Dias, H. V. Rasika; Palehepitiya Gamage, Chammi S.; Jayaratna, Naleen B.; Hettiarachchi, Champika V.; New Journal of Chemistry 44 (2020) 17079–17087; doi:10.1039/D0NJ04007J

data_7059981
_publ_section_title
;
 Mixed ligand complexes of silver(i) supported by highly fluorinated
 pyrazolates, and chelating and bridging N-heterocycles
;
_journal_issue                   39
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17079
_journal_page_last               17087
_journal_paper_doi               10.1039/D0NJ04007J
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C27 H11 Ag3 F18 N8'
_chemical_formula_sum            'C27 H11 Ag3 F18 N8'
_chemical_formula_weight         1113.05
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-07-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-08-06 deposited with the CCDC.	2020-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                113.919(3)
_cell_angle_beta                 91.759(4)
_cell_angle_gamma                107.231(4)
_cell_formula_units_Z            2
_cell_length_a                   9.771(3)
_cell_length_b                   12.915(5)
_cell_length_c                   15.031(5)
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.22
_cell_volume                     1631.2(10)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'SMART V5.631 (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type
'Bruker D8 Quest with a Photon 100 CMOS detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15085
_diffrn_reflns_point_group_measured_fraction_full 0.904
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.296
_diffrn_reflns_theta_min         1.505
_diffrn_source                   'sealed tube'
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.923
_exptl_absorpt_correction_T_max  0.3343
_exptl_absorpt_correction_T_min  0.2886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0567 before and 0.0501 after correction. The Ratio of minimum to maximum transmission is 0.8633. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.266
_exptl_crystal_description       parallelpipeds
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.466(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1010
_refine_ls_number_reflns         13595
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0315
_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^)+(0.0388P)^2^+0.1143P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0833
_reflns_Friedel_coverage         0.731
_reflns_Friedel_fraction_full    0.814
_reflns_Friedel_fraction_max     0.709
_reflns_number_gt                13447
_reflns_number_total             13595
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj04007j2.cif
_cod_data_source_block           dias7070m_0m_a
_cod_depositor_comments
'Adding full bibliography for 7059979--7059984.cif.'
_cod_original_cell_volume        1631.3(10)
_cod_database_code               7059981
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.666
_shelx_estimated_absorpt_t_min   0.625
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.534(19)
 0.466(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C12(H12), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23),
 C24(H24), C25(H25), C26(H26), C29(H29), C34(H34), C39(H39), C44(H44), C45(H45),
  C46(H46), C47(H47), C50(H50), C51(H51), C52(H52), C53(H53)
;
_shelx_res_checksum              64588
_olex2_submission_special_instructions 'No special instructions were received'