[μ-(4<i>S</i>,5<i>S</i>,15<i>S</i>,16<i>S</i>)-10,21-Di-<i>tert</i>-butyl-4,5,15,16-tetraphenyl-3,6,14,17-tetraazatricyclo[17.3.1.1^8,12^]tetracosa-1(23),8,10,12(24),19,21-hexaene-23,24-diolato-κ^8^<i>N</i>^3^,<i>N</i>^6^,<i>O</i>^23^,<i>O</i>^24^:<i>N</i>^14^<i>N</i>^17^,<i>O</i>^23^,<i>O</i>^24^]bis[(acetato-κ<i>O</i>)zinc(II)] ethanol disolvate
Fan, Li-Jing; Ma, Jian-Fang; Liu, Jie; Acta Crystallographica Section E 65 (2009) m777–m778; doi:10.1107/S1600536809021990

data_2222309
_publ_section_title
;[\m-(4<i>S</i>,5<i>S</i>,15<i>S</i>,16<i>S</i>)-10,21-Di-<i>tert</i>-butyl-4,5,15,16-tetraphenyl-3,6,14,17-tetraazatricyclo[17.3.1.1^8,12^]tetracosa-1(23),8,10,12(24),19,21-hexaene-23,24-diolato-\k^8^<i>N</i>^3^,<i>N</i>^6^,<i>O</i>^23^,<i>O</i>^24^:<i>N</i>^14^<i>N</i>^17^,<i>O</i>^23^,<i>O</i>^24^]bis[(acetato-\k<i>O</i>)zinc(II)]
 ethanol disolvate
;
_journal_coeditor_code           HB2961
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m777
_journal_page_last               m778
_journal_paper_doi               10.1107/S1600536809021990
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn2 (C36 H42 N4 O2) (C2 H3 O2)2], 2C2 H6 O'
_chemical_formula_moiety         'C40 H48 N4 O6 Zn2, 2(C2 H6 O)'
_chemical_formula_sum            'C44 H60 N4 O8 Zn2'
_chemical_formula_weight         903.70
_chemical_name_systematic
;
[\m-(4<i>S</i>,5<i>S</i>,15<i>S</i>,16<i>S</i>)-10,21-Di-<i>tert</i>-butyl-
4,5,15,16-tetraphenyl-3,6,14,17-tetraazatricyclo[17.3.1.1^8,12^]tetracosa-
1(23),8,10,12(24),19,21-hexaene-23,24-diolato-
\k^8^<i>N</i>^3^,<i>N</i>^6^,<i>O</i>^23^,<i>O</i>^24^:
<i>N</i>^14^<i>N</i>^17^,<i>O</i>^23^,<i>O</i>^24^]bis[(acetato-
\k<i>O</i>)zinc(II)] ethanol disolvate
;
_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                71.246(4)
_cell_angle_beta                 86.514(3)
_cell_angle_gamma                78.362(3)
_cell_formula_units_Z            1
_cell_length_a                   9.0566(3)
_cell_length_b                   10.8410(5)
_cell_length_c                   14.2828(5)
_cell_measurement_reflns_used    2131
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      3.1
_cell_volume                     1300.56(9)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics
'<b>PLEASE PROVIDE PROGRAM NAME AND REFERENCE</b>'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0744
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11846
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.83
_diffrn_reflns_theta_min         4.42
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.146
_refine_diff_density_min         -0.772
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         6368
_refine_ls_number_restraints     655
_refine_ls_restrained_S_all      1.376
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0771
_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^)+(0.1644P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2332
_refine_ls_wR_factor_ref         0.2530
_reflns_number_gt                4133
_reflns_number_total             6368
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2961.cif
_cod_data_source_block           I
_cod_database_code               2222309
_cod_database_fobs_code          2222309