A Novel Salicylate-Based Macrobicycle with a "Split Personality"
Seth M. Cohen; Stéphane Petoud; Kenneth N. Raymond; Inorganic Chemistry 38 (1999) 4522–4529; doi:10.1021/ic990411k

data_4322281
_publ_contact_author
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      Kenneth N. Raymond
      Department of Chemistry
      University of California
      Berkeley
      CA 94720-1460
      USA
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_publ_contact_author_email       raymond@garnet.berkeley.edu
_publ_contact_author_fax         '1 510 4865283'
_publ_contact_author_phone       '1 510 6427219'
_publ_section_title
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 A Novel Salicylate-Based Macrobicycle with a "Split Personality"
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4522
_journal_page_last               4529
_journal_paper_doi               10.1021/ic990411k
_journal_volume                  38
_journal_year                    1999
_chemical_compound_source        synthetic
_chemical_formula_sum            'C36 H39 Br4 Fe2 N8 O9'
_chemical_formula_weight         1159.09
_chemical_name_common            'Ferric Macrobicyclic TRENSAM'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 98.8290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7156(2)
_cell_length_b                   23.10490(10)
_cell_length_c                   19.8373(3)
_cell_measurement_reflns_used    6927
_cell_measurement_temperature    157(2)
_cell_measurement_theta_max      23.23
_cell_measurement_theta_min      1.36
_cell_volume                     4853.18(12)
_computing_cell_refinement       'Siemens SMART'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL XP'
_computing_publication_material  'Siemens SHELXTL XL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      157(2)
_diffrn_measurement_device       'Siemens SMART'
_diffrn_measurement_method       '\w 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  0.0599
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20021
_diffrn_reflns_theta_max         23.23
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    3.945
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange-red
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_description       'Transparent blocks'
_exptl_crystal_F_000             2300
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.133
_refine_ls_goodness_of_fit_obs   1.150
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         6920
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_restrained_S_obs      1.150
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_obs          0.0590
_refine_ls_shift/esd_max         0.505
_refine_ls_shift/esd_mean        0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0444P)^2^+17.8859P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1474
_refine_ls_wR_factor_obs         0.1278
_reflns_number_observed          5260
_reflns_number_total             6927
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990411k_1.cif
_cod_data_source_block           Fe[macrobicyclicTRENSAM]
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0444P)^2^+17.8859P] 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^)+(0.0444P)^2^+17.8859P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4322281