Solid-state fluorescent 1,2,4-triazole zinc(II) complexes: Self-organization via bifurcated (N H)2⋯Cl contacts
Yunusova, Sevilya N.; Novikov, Alexander S.; Khoroshilova, Olesya V.; Kolesnikov, Ilya E.; Demakova, Marina Ya.; Bolotin, Dmitrii S.; Inorganica Chimica Acta 510 (2020) 119660–; doi:10.1016/j.ica.2020.119660

data_1564208
_publ_section_title
;
 Solid-state fluorescent 1,2,4-triazole zinc(II) complexes:
 Self-organization via bifurcated (N H)2&#x22EF;Cl contacts
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119660
_journal_paper_doi               10.1016/j.ica.2020.119660
_journal_volume                  510
_journal_year                    2020
_chemical_formula_moiety         'C20 H24 Cl2 N8 Zn'
_chemical_formula_sum            'C20 H24 Cl2 N8 Zn'
_chemical_formula_weight         512.74
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 96.046(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6531(3)
_cell_length_b                   18.8376(6)
_cell_length_c                   13.8048(5)
_cell_measurement_reflns_used    6666
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.4630
_cell_measurement_theta_min      3.9240
_cell_volume                     2237.72(13)
_computing_cell_refinement       'CrysAlisPro 1.171.39.35a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35a (Rigaku OD, 2017)'
_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(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w    -81.00 -26.00   0.50    0.20    --  -41.22 113.00  19.00  110
  2  \w     -4.00  38.00   0.50    0.20    --   41.22-113.00 -72.00   84
  3  \w     51.00  76.00   0.50    0.62    --  101.00-113.00 -72.00   50
  4  \w    101.00 145.00   0.50    0.62    --  101.00 113.00  19.00   88
  5  \w    -97.00 -39.00   0.50    0.20    --  -41.22 138.00-150.00  116
  6  \w    -91.00 -23.00   0.50    0.20    --  -41.22 -65.00 -90.00  136
  7  \w    -35.00  20.00   0.50    0.20    --  -41.22  77.00 120.00  110
  8  \w     27.00 104.00   0.50    0.20    --   41.22  65.00-180.00  154
  9  \w     21.00  70.00   0.50    0.20    --   41.22  65.00  30.00   98
 10  \w     76.00 104.00   0.50    0.20    --   41.22  65.00  30.00   56
 11  \w    -21.00  48.00   0.50    0.20    --   41.22 -54.00 -90.00  138
 12  \w     35.00  77.00   0.50    0.20    --   41.22  43.00  90.00   84
 13  \w     75.00 100.00   0.50    0.20    --   41.22  54.00 -30.00   50
 14  \w     82.00 112.00   0.50    0.62    --  101.00  68.00  60.00   60
 15  \w     85.00 135.00   0.50    0.62    --  101.00  50.00 120.00  100
 16  \w     96.00 125.00   0.50    0.62    --  101.00  33.00-120.00   58
 17  \w     36.00  97.00   0.50    0.62    --  101.00-111.00 -90.00  122
 18  \w     88.00 153.00   0.50    0.62    --  101.00  50.00  90.00  130
 19  \w     99.00 125.00   0.50    0.62    --  101.00  33.00-180.00   52
 20  \w     60.00 127.00   0.50    0.62    --  101.00 -87.00 -60.00  134
 21  \w     38.00  89.00   0.50    0.62    --  101.00 -42.00  90.00  102
 22  \w     85.00 150.00   0.50    0.62    --  101.00  50.00 -60.00  130
 23  \w     80.00 122.00   0.50    0.62    --  101.00 -68.00 -60.00   84
 24  \w    120.00 148.00   0.50    0.62    --  101.00  68.00  60.00   56
 25  \w     36.00 110.00   0.50    0.62    --  101.00 -33.00 -90.00  148
 26  \w     49.00 108.00   0.50    0.62    --  101.00-111.00 -30.00  118
 27  \w     38.00 128.00   0.50    0.62    --  101.00 -87.00  90.00  180
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0704107000
_diffrn_orient_matrix_UB_12      -0.0719504000
_diffrn_orient_matrix_UB_13      0.0342209000
_diffrn_orient_matrix_UB_21      0.1590755000
_diffrn_orient_matrix_UB_22      0.0358745000
_diffrn_orient_matrix_UB_23      0.0258031000
_diffrn_orient_matrix_UB_31      -0.0425279000
_diffrn_orient_matrix_UB_32      0.0149138000
_diffrn_orient_matrix_UB_33      0.1036872000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11899
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.983
_diffrn_reflns_theta_min         3.984
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.927
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.35a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       prism
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0303
_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^)+(0.0356P)^2^+0.8177P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0794
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3918
_reflns_number_total             4354
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-510-119660.cif
_cod_data_source_block           6
_cod_original_cell_volume        2237.73(13)
_cod_database_code               1564208
_diffrn_oxdiff_ac3_digest_frames
;
014fdd3d3040ac18ae99fe7b64ac5973c300041cd8e
;
_diffrn_oxdiff_ac3_digest_hkl
;
01cbb5218bbf99846a70ed3f825d23ae6cdb5d
;
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     70.93
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N1A(H1A), C8(H8), C6(H6), C10A(H10A), C9(H9), C6A(H6A), C7A(H7A),
 C8A(H8A), C9A(H9A), C7(H7), C10(H10)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C5A(H5AA,H5AB,H5AC), C4A(H4AA,H4AB,H4AC)
;
_shelx_res_checksum              97934
_shelx_hkl_checksum              65817