Dichloridotetrakis(diniconazole)nickel(II)
Xiong, Zhi-Qiang; Song, Xiu-Ying; Nie, Xu-Liang; Acta Crystallographica Section E 67 (2011) m1213–; doi:10.1107/S160053681103128X

data_2231488
_publ_section_title
;
 Dichloridotetrakis(diniconazole)nickel(II)
;
_journal_coeditor_code           HB6336
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1213
_journal_paper_doi               10.1107/S160053681103128X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni Cl2 (C15 H17 Cl2 N3 O)4]'
_chemical_formula_moiety         'C60 H68 Cl10 N12 Ni O4'
_chemical_formula_sum            'C60 H68 Cl10 N12 Ni O4'
_chemical_formula_weight         1434.47
_chemical_name_common
;
Dichloridotetrakis(diniconazole)nickel(II)
;
_chemical_name_systematic
;
Dichloridotetrakis[(<i>E</i>)-(<i>RS</i>)-1-(2,4-dichlorophenyl)-4,4-
dimethyl-2-(1<i>H</i>-1,2,4-triazol-1-yl)pent-1-en-3-ol]nickel(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                90.6720(10)
_cell_angle_beta                 98.5210(10)
_cell_angle_gamma                106.7430(10)
_cell_formula_units_Z            1
_cell_length_a                   8.7598(6)
_cell_length_b                   13.7800(9)
_cell_length_c                   15.1344(10)
_cell_measurement_reflns_used    3863
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      2.46
_cell_volume                     1727.3(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13440
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.419
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         6383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0497P)^2^+0.4285P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                4766
_reflns_number_total             6383
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hb6336.cif
_cod_data_source_block           I
_cod_database_code               2231488
_cod_database_fobs_code          2231488