Zinc(II) and nickel(II) complexes of 3,5-dimethyl-1-(pyridin-2-yl)-1H-pyrazole: relationship between fluorescence and crystal packing
Małecka, Magdalena; Kusz, Joachim; Mayer, Peter; Sobiesiak, Marta; Budzisz, Elzbieta; Acta Crystallographica Section C Structural Chemistry 77 (2021) –; doi:10.1107/S2053229621005374

data_2022389
_publ_section_title
;
 Zinc(II) and nickel(II) complexes of
 3,5-dimethyl-1-(pyridin-2-yl)-1H-pyrazole: relationship between
 fluorescence and crystal packing
;
_journal_coeditor_code           WP3016
_journal_issue                   7
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_paper_doi               10.1107/S2053229621005374
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Zn Cl2 (C10 H11 N3)]'
_chemical_formula_moiety         'C10 H11 Cl2 N3 Zn'
_chemical_formula_sum            'C10 H11 Cl2 N3 Zn'
_chemical_formula_weight         309.49
_chemical_name_systematic
Dichlorido[3,5-dimethyl-1-(pyridin-2-yl-\k<i>N</i>)-1<i>H</i>-pyrazole-\k<i>N</i>^2^]zinc(II)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                89.682(4)
_cell_angle_beta                 72.145(5)
_cell_angle_gamma                71.405(5)
_cell_formula_units_Z            2
_cell_length_a                   7.4115(4)
_cell_length_b                   8.5345(4)
_cell_length_c                   10.7790(5)
_cell_measurement_reflns_used    2568
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.2540
_cell_measurement_theta_min      3.4230
_cell_volume                     611.87(6)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 1999)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku OD SuperNova Dual source diffractometer with an Atlas detector'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0119
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4062
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         3.063
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.418
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_description       block
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0381P)^2^+0.1820P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0671
_reflns_number_gt                2245
_reflns_number_total             2459
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wp3016sup1.cif
_cod_data_source_block           compound1
_cod_database_code               2022389
_shelx_hkl_checksum              55326
_shelx_res_checksum              68903
_cod_database_fobs_code 2022389