Unusual high nuclearity and pseudo-tetrahedral Zn8O13 core found in a self-assembled complex
Sanmartín, Jesús; Bermejo, Manuel R.; García-Deibe, Ana M.; Llamas-Saiz, Antonio L.; Chemical Communications  (2000) 795–; doi:10.1039/b001368o

data_7110902
_publ_section_title
;
 Unusual high nuclearity and pseudo-tetrahedral Zn8O13 core found in a
 self-assembled complex
;
_journal_issue                   9
_journal_name_full               'Chemical Communications'
_journal_page_first              795
_journal_paper_doi               10.1039/b001368o
_journal_year                    2000
_chemical_formula_sum            'C72.5 H72.75 N8.25 O20 Zn8'
_chemical_formula_weight         1902.60
_chemical_name_common            '[Zn(L)4(H2O)3].H2O.0.25MeCN'
_chemical_name_systematic
; 
 ? 
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.698(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6060(17)
_cell_length_b                   17.608(3)
_cell_length_c                   32.497(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.59
_cell_measurement_theta_min      21.39
_cell_volume                     7782.0(19)
_computing_cell_refinement       'CAD4-Express Software (Nonius, 1994)'
_computing_data_collection       'CAD4-Express Software (Nonius, 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1264
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            33682
_diffrn_reflns_theta_full        76.04
_diffrn_reflns_theta_max         76.04
_diffrn_reflns_theta_min         2.72
_diffrn_standards_decay_%        8
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.310
_exptl_absorpt_correction_T_max  0.6195
_exptl_absorpt_correction_T_min  0.3511
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            'Dark brown'
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3862
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     998
_refine_ls_number_reflns         33682
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.2279
_refine_ls_R_factor_gt           0.0895
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1970P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2625
_refine_ls_wR_factor_ref         0.3450
_reflns_number_gt                13268
_reflns_number_total             33682
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b001368osup1.cif
_cod_data_source_block           99be01
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        7782.3(19)
_cod_original_sg_symbol_H-M      'P2(1)/n (No. 14)'
_cod_original_formula_sum        'C72.50 H72.75 N8.25 O20 Zn8'
_cod_database_code               7110902
_diffrn_standards_decay_corr_max 1.838
_diffrn_standards_decay_corr_min 0.893