4-<i>tert</i>-Butyl-2,6-bis[(imidazolium-1-yl)methyl]phenol tetrachlorozincate(II)
Xu, Gang; Cui, Yu-Bo; Huang, Wei; Gou, Shao-Hua; Acta Crystallographica Section E 61 (2005) m2443–m2445; doi:10.1107/S1600536805034963

data_2207353
_publ_section_title
;
 4-<i>tert</i>-Butyl-2,6-bis[(imidazolium-1-yl)methyl]phenol
 tetrachlorozincate(II)
;
_journal_coeditor_code           SU6232
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2443
_journal_page_last               m2445
_journal_paper_doi               10.1107/S1600536805034963
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '(C18 H24 N4 O) [Zn Cl4]'
_chemical_formula_moiety         'C18 H24 N4 O 2+, Cl4 Zn 2-'
_chemical_formula_sum            'C18 H24 Cl4 N4 O Zn'
_chemical_formula_weight         519.58
_chemical_name_systematic
;
4-tert-Butyl-2,6-bis[(imidazolium-1-yl)methyl]phenol tetrachlorozinc(II)
;
_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                62.880(10)
_cell_angle_beta                 77.540(10)
_cell_angle_gamma                82.380(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0510(10)
_cell_length_b                   11.3290(10)
_cell_length_c                   11.7030(10)
_cell_measurement_reflns_used    960
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      19.85
_cell_measurement_theta_min      2.65
_cell_volume                     1157.2(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5763
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.539
_exptl_absorpt_correction_T_max  0.733
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.389
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4003
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0351P)^2^+1.9518P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1161
_reflns_number_gt                2999
_reflns_number_total             4003
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su6232.cif
_cod_data_source_block           I
_cod_original_cell_volume        1157.3(2)
_cod_database_code               2207353
_cod_database_fobs_code          2207353