Zinc Complex Chemistry of N,N,O Ligands Providing a Hydrophobic Cavity
Florian Gross; Heinrich Vahrenkamp; Inorganic Chemistry 44 (2005) 3321–3329; doi:10.1021/ic050042u

data_4308853
_publ_section_title
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Zinc Complex Chemistry of N,N,O Ligands Providing a Hydrophobic Cavity
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3321
_journal_page_last               3329
_journal_paper_doi               10.1021/ic050042u
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C40 H45 Cl1 N4 O6 Zn + 2 CH2Cl2'
_chemical_formula_sum            'C42 H49 Cl3 N4 O6 Zn'
_chemical_formula_weight         '778.66 + 169.86'
_chemical_melting_point          488
_chemical_name_common            tbuLpyphpyZnAcetylpyridin
_chemical_name_systematic
; 
((2-Picolyl)(6-phenyl-2-picolyl)(2-hydroxy-3,5-di-tert-butyl-benzyl)amin)
2-acet 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.385(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.355(6)
_cell_length_b                   11.687(6)
_cell_length_c                   29.348(14)
_cell_measurement_temperature    243(2)
_cell_volume                     4567(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1701
_diffrn_reflns_av_sigmaI/netI    0.2893
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            26472
_diffrn_reflns_theta_full        28.89
_diffrn_reflns_theta_max         28.89
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       isometric
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.052
_refine_diff_density_min         -0.039
_refine_diff_density_rms         0.007
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.875
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         10866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.875
_refine_ls_R_factor_all          0.2768
_refine_ls_R_factor_gt           0.0978
_refine_ls_shift/su_max          0.153
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1553P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2391
_refine_ls_wR_factor_ref         0.3329
_reflns_number_gt                3107
_reflns_number_total             10866
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050042usi20050112_050420_6.cif
_cod_data_source_block           groswm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (106
times).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (64 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4308853