FeIIPbII and FeIII complexes of macrocyclic compartmental ligands: different cyclization in stepwise template synthesis using FeII/PbII or FeIII/PbII pairs
Furutachi, Hideki; Ishida, Akiko; Miyasaka, Hitoshi; Fukita, Nobuo; Ohba, Masaaki; Ōkawa, Hisashi; Koikawa, Masayuki; Journal of the Chemical Society, Dalton Transactions  (1999) 367–; doi:10.1039/a808101h

data_7027149
_publ_contact_author
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    ENTER NAME
 ENTER ADDRESS
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_publ_section_title
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 FeIIPbII and FeIII complexes of macrocyclic compartmental ligands:
 different cyclization in stepwise template synthesis using FeII/PbII or
 FeIII/PbII pairs
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_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              367
_journal_paper_doi               10.1039/a808101h
_journal_year                    1999
_chemical_formula_sum            'C30 H41 Cl2 Fe N8 O11 S'
_chemical_formula_weight         848.51
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Fri Oct  9 14:09:25 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 95.38(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.892(3)
_cell_length_b                   24.786(7)
_cell_length_c                   15.500(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.8
_cell_measurement_theta_min      14.9
_cell_volume                     3783.6(19)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.03809
_diffrn_orient_matrix_UB_12      -0.01490
_diffrn_orient_matrix_UB_13      0.05346
_diffrn_orient_matrix_UB_21      -0.04228
_diffrn_orient_matrix_UB_22      -0.03085
_diffrn_orient_matrix_UB_23      -0.03490
_diffrn_orient_matrix_UB_31      0.08503
_diffrn_orient_matrix_UB_32      -0.02202
_diffrn_orient_matrix_UB_33      0.01274
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7257
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_standards_decay_%        0.56
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1764.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.500
_refine_diff_density_max         0.93
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.950
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     479
_refine_ls_number_reflns         5075
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0619
_refine_ls_shift/esd_max         2.7374
_refine_ls_shift/esd_mean        0.0061
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00203|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1043
_reflns_number_observed          5075
_reflns_number_total             6837
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            808101hsup1.cif
_cod_data_source_block           (2)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00203|Fo|^2^]' 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) + 0.00203|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3783(1)
_cod_original_sg_symbol_H-M      'P 21/c       '
_cod_original_formula_sum        'C30 H41 Cl2 Fe N8 O11 S '
_cod_database_code               7027149