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_4308851
_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         'C78 H84 N8 O8 Zn2 + 2CH3OH + CH2Cl2 + H2O'
_chemical_formula_sum            'C40.5 H48 Cl N4 O5.5 Zn'
_chemical_formula_weight         '696.18 + 32.04 + 42.47 + 9.01'
_chemical_melting_point          535
_chemical_name_common            tbuLpyphpyZn-4-nitrophenolat
_chemical_name_systematic
; 
 ((2-Picolyl)(6-phenyl-2-picolyl)(2-hydroxy-3,5-di-tert-butyl-benzyl)amin)
zink-4 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.08(3)
_cell_angle_beta                 83.92(3)
_cell_angle_gamma                79.88(4)
_cell_formula_units_Z            4
_cell_length_a                   11.078(19)
_cell_length_b                   15.48(3)
_cell_length_c                   24.18(4)
_cell_measurement_temperature    243(2)
_cell_volume                     4037(12)
_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 0.802
_diffrn_measured_fraction_theta_max 0.802
_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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0897
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            23596
_diffrn_reflns_theta_full        28.84
_diffrn_reflns_theta_max         28.84
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       isometric
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.022
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     978
_refine_ls_number_reflns         16925
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.215
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1197P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1797
_refine_ls_wR_factor_ref         0.2168
_reflns_number_gt                8532
_reflns_number_total             16925
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050042usi20050112_050420_4.cif
_cod_data_source_block           grosum
_cod_depositor_comments
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The following automatic conversions were performed:
_chemical_melting_point value '535 K' changed to '535' - value should
be numeric, i.e.'FLOAT or 'INT' without temperature units.
Automatic conversion script
Id: cif_fix_values 1391 2010-09-07 12:51:13Z saulius 

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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 (198
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 (118 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_cell_volume        4036(12)
_cod_database_code               4308851