Diaquabis(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) m2220–m2222; doi:10.1107/S1600536805029119

data_2207319
_publ_section_title
;
 Diaquabis(3,5-di-<i>tert</i>-butyl-2-hydroxybenzoato-\k<i>O</i>^1^)zinc(II)
 dimethylacetamide trisolvate
;
_journal_coeditor_code           OB6576
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2220
_journal_page_last               m2222
_journal_paper_doi               10.1107/S1600536805029119
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Zn (C15 H21 O3)2 (H2 O)2], 3C4 H9 N O'
_chemical_formula_moiety         'C30 H46 O8 Zn, 3C4 H9 N O'
_chemical_formula_sum            'C42 H73 N3 O11 Zn'
_chemical_formula_weight         861.43
_chemical_name_systematic
;
Diaquabis(3,5-di-tert-butyl-2-hydroxybenzoato-\kO^1^)
zinc(II) dimethylacetamide trisolvate
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   32.673(4)
_cell_length_b                   11.7393(16)
_cell_length_c                   23.932(3)
_cell_measurement_reflns_used    25809
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      3.0
_cell_volume                     9179(2)
_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
;
CrystalStructure (Rigaku/MSC, 2004)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.051
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            41349
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_exptl_absorpt_coefficient_mu    1.218
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3712.0
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.455
_refine_ls_abs_structure_details '(Flack, 1983), 3955 Friedel pairs'
_refine_ls_abs_structure_Flack   0.19(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         8355
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1488
_reflns_number_gt                6593
_reflns_number_total             8355
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob6576.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C42 H73 N3 O11 Zn '
_cod_database_code               2207319
_cod_database_fobs_code          2207319