Diacetonitrileheptakis[μ-3,5-bis(1,1-dimethylethyl)-2-hydroxybenzoato-κ^2^<i>O</i>,<i>O</i>']trizinc(II)
Mizuguchi, Jin; Makino, Takashi; Acta Crystallographica Section E 61 (2005) m953–m955; doi:10.1107/S1600536805011980

data_2205778
_publ_section_title
Diacetonitrileheptakis[\m-3,5-bis(1,1-dimethylethyl)-2-hydroxybenzoato-\k^2^<i>O</i>,<i>O</i>']trizinc(II)
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m953
_journal_page_last               m955
_journal_paper_doi               10.1107/S1600536805011980
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Zn3 (C15 H21 O3)6 (C2 H3 N)2]'
_chemical_formula_moiety         'C94 H132 N2 O18 Zn3 '
_chemical_formula_sum            'C94 H132 N2 O18 Zn3'
_chemical_formula_weight         1774.19
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.250(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.518(3)
_cell_length_b                   16.667(3)
_cell_length_c                   18.414(3)
_cell_measurement_reflns_used    29412
_cell_measurement_temperature    93.2
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      3.0
_cell_volume                     4939.8(15)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation, 2001)
;
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9716
_diffrn_measured_fraction_theta_max 0.9716
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID imaging-plate'
_diffrn_measurement_method       '48 frames, \D \w = 15\%'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.083
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39583
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_exptl_absorpt_coefficient_mu    1.345
_exptl_absorpt_correction_T_max  0.817
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1888.0
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.73
_refine_diff_density_min         -0.99
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     471
_refine_ls_number_reflns         8775
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          0.0021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + {0.05[Max(Fo^2^,0) + 2Fc^2^]/3}^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1644
_reflns_number_gt                3745
_reflns_number_total             8775
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob6501.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C94 H132 N2 O18 Zn3 '
_cod_database_code               2205778
_cod_database_fobs_code          2205778