Crystal structure and luminescent properties of [1-(biphenyl-4-yl)-1<i>H</i>-imidazole-κ<i>N</i>^3^]dichloridozinc
Liu, Xiao-Xiao; Wang, Yuan; Acta Crystallographica Section E 71 (2015) 272–274; doi:10.1107/S2056989015002807

data_2240427
_publ_section_title
;
 Crystal structure and luminescent properties of
 [1-(biphenyl-4-yl)-1<i>H</i>-imidazole-\k<i>N</i>^3^]dichloridozinc
;
_journal_coeditor_code           WM5118
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              272
_journal_page_last               274
_journal_paper_doi               10.1107/S2056989015002807
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Zn Cl2 (C15 H12 N2)2]'
_chemical_formula_moiety         'C30 H24 Cl2 N4 Zn'
_chemical_formula_sum            'C30 H24 Cl2 N4 Zn'
_chemical_formula_weight         576.80
_chemical_name_systematic
;
[1-(Biphenyl-4-yl)-1<i>H</i>-imidazole-\k<i>N</i>^3^]dichloridozinc
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.7700(10)
_cell_angle_beta                 88.8190(10)
_cell_angle_gamma                72.8230(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2410(6)
_cell_length_b                   9.2595(5)
_cell_length_c                   16.4106(10)
_cell_measurement_reflns_used    2594
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.27
_cell_measurement_theta_min      2.30
_cell_volume                     1340.50(14)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8564
_diffrn_reflns_theta_full        26.11
_diffrn_reflns_theta_max         26.11
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    1.142
_exptl_absorpt_correction_T_max  0.7257
_exptl_absorpt_correction_T_min  0.6580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.350
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+0.3283P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0911
_reflns_number_gt                4067
_reflns_number_total             5308
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm5118sup1.cif
_cod_data_source_block           I
_cod_database_code               2240427
_cod_database_fobs_code          2240427