Crystal structure of di-μ-hydroxido-bis{[<i>N</i>,<i>N</i>'-bis(2,6-dimethylphenyl)pentane-2,4-diiminato(1–)]zinc}
Goodner, Joshua A.; Powers, Brandon J.; Powell, Douglas R.; Yang, Lei; Acta Crystallographica Section E 70 (2014) m320–m321; doi:10.1107/S160053681401736X

data_2239858
_publ_section_title
;
 Crystal structure of
 di-\m-hydroxido-bis{[<i>N</i>,<i>N</i>'-bis(2,6-dimethylphenyl)pentane-2,4-diiminato(1--)]zinc}
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m320
_journal_page_last               m321
_journal_paper_doi               10.1107/S160053681401736X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Zn2 (C21 H25 N2)2 (O H)2]'
_chemical_formula_moiety         'C42 H52 N4 O2 Zn2'
_chemical_formula_sum            'C42 H52 N4 O2 Zn2'
_chemical_formula_weight         775.61
_chemical_name_systematic
Di-\m-hydroxido-bis{[<i>N</i>,<i>N</i>'-bis(2,6-dimethylphenyl)pentane-2,4-diiminato(1-)]zinc}
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 105.222(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.8736(4)
_cell_length_b                   8.7682(3)
_cell_length_c                   17.4530(5)
_cell_measurement_reflns_used    7335
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.28
_cell_volume                     1900.95(10)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22627
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.763
_exptl_absorpt_coefficient_mu    1.302
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.064
_refine_diff_density_min         -0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3730
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+1.3900P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0789
_reflns_number_gt                3576
_reflns_number_total             3730
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5037sup1.cif
_cod_data_source_block           I
_cod_database_code               2239858
_cod_database_fobs_code          2239858
_shelx_estimated_absorpt_t_min   0.586
_shelx_estimated_absorpt_t_max   0.754
_shelx_hkl_checksum              12074
_shelx_res_checksum              29612
_shelxl_version_number           .000002012