Triaquabis(3,5-di-<i>tert</i>-butyl-2-hydroxybenzoato-κ<i>O</i>^1^)zinc(II) dimethylacetamide trisolvate
Makino, Takashi; Mizuguchi, Jin; Acta Crystallographica Section E 61 (2005) m2223–m2225; doi:10.1107/S1600536805029156

data_2207320
_publ_section_title
;
 Triaquabis(3,5-di-<i>tert</i>-butyl-2-hydroxybenzoato-\k<i>O</i>^1^)zinc(II)
 dimethylacetamide trisolvate
;
_journal_coeditor_code           OB6583
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2223
_journal_page_last               m2225
_journal_paper_doi               10.1107/S1600536805029156
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Zn (C15 H21 O3)2 (H2 O)3], 3C4 H9 N O'
_chemical_formula_moiety         'C30 H48 O9 Zn, 3C4 H9 N O'
_chemical_formula_sum            'C42 H75 N3 O12 Zn'
_chemical_formula_weight         879.45
_chemical_name_systematic
;
Triaquabis(3,5-di-<i>tert</i>-butyl-2-hydroxybenzoato-\k<i>O</i>^1^)zinc(II)
dimethylacetamide trisolvate
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.635(11)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   9.7191(14)
_cell_length_b                   6.9405(8)
_cell_length_c                   35.456(4)
_cell_measurement_reflns_used    16824
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      3.8
_cell_volume                     2383.9(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '48 frames, \D = 15\%'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            21526
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_exptl_absorpt_coefficient_mu    1.198
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             948.0
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.71
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4524
_refine_ls_R_factor_gt           0.0953
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1785P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2726
_reflns_number_gt                2687
_reflns_number_total             4524
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob6583.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'C42 H75 N3 O12 Zn '
_cod_database_code               2207320
_cod_database_fobs_code          2207320