Preparation of Site-Differentiated Mixed Ligand and Mixed Ligand/Mixed Metal Metallacrowns
George Psomas; Ann J. Stemmler; Catherine Dendrinou-Samara; Jeffrey J. Bodwin; Manuela Schneider; Maria Alexiou; Jeff W. Kampf; Dimitris P. Kessissoglou; Vincent L. Pecoraro; Inorganic Chemistry 40 (2001) 1562–1570; doi:10.1021/ic000578+

data_4327551
_publ_section_title
;
 Preparation of Site-Differentiated Mixed Ligand and Mixed Ligand/Mixed
 Metal Metallacrowns
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1562
_journal_page_last               1570
_journal_paper_doi               10.1021/ic000578+
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C51 H54.5 N11.5 Ni5 O16'
_chemical_formula_weight         1378.11
_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                67.55(2)
_cell_angle_beta                 83.82(2)
_cell_angle_gamma                69.58(2)
_cell_formula_units_Z            2
_cell_length_a                   14.056(3)
_cell_length_b                   15.306(3)
_cell_length_c                   15.806(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    178(2)
_cell_measurement_theta_max      12.25
_cell_measurement_theta_min      8.65
_cell_volume                     2944.0(13)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XDISK'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      178(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13550
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        <4%
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.65
_exptl_absorpt_correction_T_max  1.328
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       block
_exptl_crystal_F_000             1418
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.789
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.055
_refine_ls_goodness_of_fit_obs   1.150
_refine_ls_matrix_type           full
_refine_ls_number_parameters     846
_refine_ls_number_reflns         13550
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.055
_refine_ls_restrained_S_obs      1.150
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_obs          0.0581
_refine_ls_shift/esd_max         0.059
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0951P)^2^+2.2686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1694
_refine_ls_wR_factor_obs         0.1527
_reflns_number_observed          9472
_reflns_number_total             13550
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0005782B_2.cif
_cod_data_source_block           IC00578-2A
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0951P)^2^+2.2686P] 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^)+(0.0951P)^2^+2.2686P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2944.0(10)
_cod_original_formula_sum        'C51 H54.50 N11.50 Ni5 O16'
_cod_database_code               4327551