Hydrothermal synthesis and characterization of a series of luminescent Ag(i) coordination polymers with two new multidentate bis-(1,2,3-triazole) ligands: structural diversity, polymorphism and photoluminescent sensing
Huo, Jian Zhong; Su, Xiu Mei; Wu, Xiang Xia; Liu, Yuan Yuan; Ding, Bin; CrystEngComm 18 (2016) 6640–; doi:10.1039/C6CE01275B

data_7226082
_publ_section_title
;
 Hydrothermal synthesis and characterization of a series of luminescent
 Ag(i) coordination polymers with two new multidentate
 bis-(1,2,3-triazole) ligands: structural diversity, polymorphism and
 photoluminescent sensing
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              6640
_journal_paper_doi               10.1039/C6CE01275B
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C24 H36 Ag2 N18, 2(B F4)'
_chemical_formula_sum            'C24 H36 Ag2 B2 F8 N18'
_chemical_formula_weight         966.07
_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             2016-03-11
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-05-24 deposited with the CCDC.
2016-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.977(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.4022(5)
_cell_length_b                   9.0007(6)
_cell_length_c                   21.7341(12)
_cell_measurement_reflns_used    2877
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.0310
_cell_measurement_theta_min      5.2870
_cell_volume                     1829.28(19)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  1  \w     70.00 108.00   1.00    1.00    --   40.99  38.00  30.00   38
  2  \w     80.00 171.00   1.00    1.00    --  107.08  30.00 120.00   91
  3  \w    101.00 128.00   1.00    1.00    --  107.08 125.00 120.00   27
  4  \w     39.00 111.00   1.00    1.00    --  107.08 -45.00  60.00   72
  5  \w     39.00  69.00   1.00    1.00    --  107.08-125.00  30.00   30
  6  \w     26.00 107.00   1.00    1.00    --  107.08 -95.00  60.00   81
  7  \w     26.00  92.00   1.00    1.00    --   40.99-125.00   0.00   66
  8  \w     44.00 115.00   1.00    1.00    --  107.08-125.00-120.00   71
  9  \w      2.00  80.00   1.00    1.00    --   40.99 -99.00-120.00   78
 10  \w     98.00 160.00   1.00    1.00    --  107.08  45.00-180.00   62
 11  \w   -113.00 -45.00   1.00    1.00    --  -40.99 -77.00 -90.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1533914000
_diffrn_orient_matrix_UB_12      0.0536512000
_diffrn_orient_matrix_UB_13      0.0062799000
_diffrn_orient_matrix_UB_21      -0.0433602000
_diffrn_orient_matrix_UB_22      -0.1595729000
_diffrn_orient_matrix_UB_23      0.0158318000
_diffrn_orient_matrix_UB_31      0.0413787000
_diffrn_orient_matrix_UB_32      0.0316319000
_diffrn_orient_matrix_UB_33      0.0691675000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6526
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.076
_diffrn_reflns_theta_max         67.076
_diffrn_reflns_theta_min         4.090
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.377
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.07986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
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    1.754
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.036
_refine_diff_density_min         -2.006
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0769
_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^)+(0.1287P)^2^+7.0498P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2059
_refine_ls_wR_factor_ref         0.2168
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2800
_reflns_number_total             3266
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce01275b2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7226081--7226085.cif.'
_cod_original_cell_volume        1829.3(2)
_cod_database_code               7226082
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C11(H11A,H11B), C12(H12A,
 H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C7(H7), C8(H8), C9(H9), C10(H10)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2016-03-11
_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 7.550
_oxdiff_exptl_absorpt_empirical_full_min 0.395