Three-Coordinate Zinc Amide and Phenoxide Complexes Supported by a Bulky Schiff Base Ligand
Malcolm H. Chisholm; Judith C. Gallucci; Hongshi Zhen; John C. Huffman; Inorganic Chemistry 40 (2001) 5051–5054; doi:10.1021/ic010560e

data_4320269
_publ_section_title
;
 Three-Coordinate Zinc Amide and Phenoxide Complexes Supported by a Bulky
 Schiff Base Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5051
_journal_page_last               5054
_journal_paper_doi               10.1021/ic010560e
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C44 H48 N4 O6 Zn'
_chemical_formula_weight         794.278
_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'
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.2 BETA  output'
_cell_angle_alpha                90
_cell_angle_beta                 106.999(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.501(4)
_cell_length_b                   14.397(4)
_cell_length_c                   20.191(4)
_cell_measurement_reflns_used    4400
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.19
_cell_volume                     4031.1(18)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999), XTEL (local package)'
_computing_molecular_graphics    'XTEL, local package'
_computing_publication_material  'XTEL, local package'
_computing_structure_refinement  'XTEL, local package'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      115(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_details
'   0.30 degree frames measured for   5.15 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  4974
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            3
_diffrn_reflns_theta_full        27.6323
_diffrn_reflns_theta_max         27.6323
_diffrn_reflns_theta_min         2.04465
_diffrn_standards_decay_%        0.
_diffrn_standards_interval_time  156
_diffrn_standards_number         4401
_exptl_absorpt_coefficient_mu    0.6622
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.888271
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelopiped
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.31
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       0.000000045(12)
_refine_ls_extinction_expression
;
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   0.5593
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         4974
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.0008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.07F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0254
_reflns_number_gt                4974
_reflns_number_total             9259
_reflns_threshold_expression     'Fo^2^> 2.33\s(Fo^2^)'
_cod_data_source_file            ic010560e_2.cif
_cod_data_source_block           MSC00019
_cod_original_cell_volume        4031.2(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C44 H48 N4 O6 Zn1'
_cod_database_code               4320269