Triazole based Ag coordination clusters: synthesis, structural diversity and anion exchange properties
Ding, Bin; Huo, Jian Zhong; Liu, Yuan Yuan; Wang, XiuGuang; Su, XiuMei; Wu, Xiang Xia; Zhu, Zhao Zhou; Xia, Jun; RSC Adv. 5 (2015) 83415–; doi:10.1039/C5RA16908A

data_7222403
_publ_section_title
;
 Triazole based Ag coordination clusters: synthesis, structural diversity
 and anion exchange properties
;
_journal_issue                   101
_journal_name_full               'RSC Adv.'
_journal_page_first              83415
_journal_paper_doi               10.1039/C5RA16908A
_journal_volume                  5
_journal_year                    2015
_chemical_formula_moiety         '0.5(C32 H32 Ag4 N16), 0.5(H4 O2), 2(B F4)'
_chemical_formula_sum            'C16 H18 Ag2 B2 F8 N8 O'
_chemical_formula_weight         727.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-04-28
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_audit_update_record
;
2015-07-20 deposited with the CCDC.
2015-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.187(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.6545(11)
_cell_length_b                   8.1711(3)
_cell_length_c                   18.4625(13)
_cell_measurement_reflns_used    5504
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      74.3300
_cell_measurement_theta_min      5.4250
_cell_volume                     2347.5(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
  1 omega  -50.00   33.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000  -90.0000 83

  2 omega  -65.00   -2.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  125.0000    0.0000 63

  3 omega -116.00   -6.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -19.0000   90.0000 110

  4 omega   10.00   65.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       42.9014  -99.0000  -30.0000 55

  5 omega   53.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -94.0000   30.0000 56

  6 omega   73.00  124.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -61.0000   90.0000 51

  7 omega   97.00  176.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0351   45.0000   90.0000 79

  8 omega  130.00  157.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0351  125.0000  120.0000 27

  9 omega   41.00   89.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -30.0000  -60.0000 48

 10 omega   42.00   95.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -45.0000 -120.0000 53

 11 omega   60.00  107.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -94.0000  -60.0000 47

 12 omega   41.00   93.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       42.9014 -125.0000 -180.0000 52

 13 omega   41.00  122.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0351 -125.0000  -90.0000 81

 14 omega   36.00   63.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -30.0000 -150.0000 27

 15 omega   41.00   75.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -30.0000  -90.0000 34

 16 omega   37.00   97.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -45.0000    0.0000 60

 17 omega   47.00  104.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -94.0000  120.0000 57

 18 omega   33.00   86.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -30.0000   60.0000 53

 19 omega   33.00   83.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -15.0000   90.0000 50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0513492000
_diffrn_orient_matrix_UB_12      -0.1383659000
_diffrn_orient_matrix_UB_13      0.0133660000
_diffrn_orient_matrix_UB_21      -0.0255718000
_diffrn_orient_matrix_UB_22      -0.0667414000
_diffrn_orient_matrix_UB_23      -0.0865672000
_diffrn_orient_matrix_UB_31      0.0806532000
_diffrn_orient_matrix_UB_32      -0.1093629000
_diffrn_orient_matrix_UB_33      0.0359181000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_laue_measured_fraction_full 0.985
_diffrn_reflns_laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7142
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.076
_diffrn_reflns_theta_max         67.076
_diffrn_reflns_theta_min         5.437
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    14.246
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_description       needle
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.543
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0582P)^2^+12.9968P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1009
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1963
_reflns_number_total             2065
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra16908a2.cif
_cod_data_source_block           a150428c
_cod_database_code               7222403
_chemical_oxdiff_formula         'C H O N Zn'
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: H1A(0.5) H1B(0.5)
3.a Free rotating group:
 O1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C3(H3), C4(H4), C6(H6), C9(H9)
3.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'