From Monomer Zinc-Oxamato Complexes to Tetranuclear Inverse 12-Membered and Octanuclear 12-Membered Metallacrowns
Maria Alexiou; Catherine Dendrinou-Samara; Catherine P. Raptopoulou; Aris Terzis; Dimitris P. Kessissoglou; Inorganic Chemistry 41 (2002) 4732–4738; doi:10.1021/ic0200904

data_4318430
_publ_section_title
;
 From Monomer Zinc-Oxamato Complexes to Tetranuclear Inverse 12-Membered
 and Octanuclear 12-Membered Metallacrowns
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4732
_journal_page_last               4738
_journal_paper_doi               10.1021/ic0200904
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C80.8 H83.2 N16 O24.8 Zn8'
_chemical_formula_weight         2198.19
_chemical_name_systematic
;
  ?
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                96.76(2)
_cell_angle_beta                 110.16(2)
_cell_angle_gamma                104.99(2)
_cell_formula_units_Z            2
_cell_length_a                   15.220(9)
_cell_length_b                   16.382(9)
_cell_length_c                   21.31(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      5.5
_cell_volume                     4691(5)
_computing_cell_refinement
'Program LEAST (UCLA Crystallographic package, C.E.Strouse 1994)'
_computing_data_collection
'Program COLLECT (UCLA Crystallographic package, C.E.Strouse 1994)'
_computing_data_reduction
'Program REDUCE (UCLA Crystallographic package, C.E.Strouse 1994)'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Crystal Logic Dual Goniometer'
_diffrn_measurement_method       'theta-2theta 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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13201
_diffrn_reflns_theta_max         23.23
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        1.9
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.089
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_meas      1.54
_exptl_crystal_density_method    'floating method'
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             2237
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.089
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.135
_refine_ls_goodness_of_fit_obs   1.188
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1253
_refine_ls_number_reflns         12793
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_restrained_S_obs      1.188
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_obs          0.0512
_refine_ls_shift/esd_max         0.067
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0584P)^2^+11.2525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1530
_refine_ls_wR_factor_obs         0.1342
_reflns_number_observed          9316
_reflns_number_total             12794
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0200904_3.cif
_cod_data_source_block           kezn2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0584P)^2^+11.2525P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0584P)^2^+11.2525P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C80.80 H83.20 N16 O24.80 Zn8'
_cod_database_code               4318430