A dinuclear zinc complex containing a diamond-core geometry: [Zn~2~(μ~2~-GueO)~2~(GueO)~2~(py)~2~]·0.5(toluene) (GueOH is guethol)
Petrus, Rafał; Sobota, Piotr; Acta Crystallographica Section C 69 (2013) 372–375; doi:10.1107/S0108270113006537

data_2018893
_publ_section_title
;
 A dinuclear zinc complex containing a diamond-core geometry:
 [Zn~2~(\m~2~-GueO)~2~(GueO)~2~(py)~2~]&#x00B7;0.5(toluene) (GueOH is
 guethol)
;
_journal_coeditor_code           BI3055
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              372
_journal_page_last               375
_journal_paper_doi               10.1107/S0108270113006537
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Zn2 (C8 H9 O2)4 (C5 H5 N)2], 0.5C7 H8'
_chemical_formula_moiety         'C42 H46 N2 O8 Zn2, 0.5(C7 H8)'
_chemical_formula_sum            'C45.5 H50 N2 O8 Zn2'
_chemical_formula_weight         883.62
_chemical_name_systematic
;Bis(\m-2-ethoxyphenolato)-\k^3^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1^;\k^3^<i>O</i>^1^:<i>O</i>^1^,<i>O</i>^2^-bis[(2-ethoxyphenolato-\k^2^<i>O</i>^1^,<i>O</i>^2^)(pyridine-\k<i>N</i>)zinc(II)] toluene
hemisolvate
;
_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                81.37(2)
_cell_angle_beta                 74.20(3)
_cell_angle_gamma                85.95(4)
_cell_formula_units_Z            2
_cell_length_a                   10.151(3)
_cell_length_b                   13.063(4)
_cell_length_c                   16.297(5)
_cell_measurement_reflns_used    11405
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.78
_cell_measurement_theta_min      3.07
_cell_volume                     2054.8(11)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Kuma KM-4-CCD'
_diffrn_measurement_method       \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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18312
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.224
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             922
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         8890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0295
_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^)+(0.0423P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0741
_reflns_number_gt                7038
_reflns_number_total             8890
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi3055.cif
_cod_data_source_block           I
_cod_database_code               2018893
_cod_database_fobs_code          2018893