Stereoselective formation of a trinuclear hexa-stranded helicate-type zinc(ii) complex
Albrecht, Markus; Witt, Karen; Röttele, Herbert; Fröhlich, Roland; Chemical Communications  (2001) 1330–; doi:10.1039/b103090f

data_7111177
_publ_contact_author             'Dr. Markus Albrecht'
_publ_contact_author_email       albrecht@ochhades.chemie.uni-karlsruhe.de
_publ_section_title
;
 Stereoselective formation of a trinuclear hexa-stranded helicate-type
 zinc(ii) complex
;
_journal_issue                   15
_journal_name_full               'Chemical Communications'
_journal_page_first              1330
_journal_paper_doi               10.1039/b103090f
_journal_year                    2001
_chemical_formula_sum            'C120 H120 N18 O18 Zn3'
_chemical_formula_weight         2298.45
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.50(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.729(1)
_cell_length_b                   18.049(1)
_cell_length_c                   21.493(1)
_cell_measurement_temperature    198(2)
_cell_volume                     5418.5(6)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SCHAKAL (Keller, 1997)'
_computing_publication_material  'SHELXL-97 (Shedlrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1191
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13203
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  0.9641
_exptl_absorpt_correction_T_min  0.7824
_exptl_absorpt_correction_type   'Denzo-SMN (Owtwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1276
_refine_ls_number_reflns         13203
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.1606
_refine_ls_R_factor_gt           0.0974
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0329P)^2^+35.7935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1819
_refine_ls_wR_factor_ref         0.2113
_reflns_number_gt                8392
_reflns_number_total             13203
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b103090fsup1.cif
_cod_data_source_block           fro1594
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_publ_contact-author_email' replaced with
'_publ_contact_author_email' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_cell_volume        5418.5(5)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7111177