Fe(III) Bipyrrolidine Phenoxide Complexes and Their Oxidized Analogues.
Chiang, Linus; Savard, Didier; Shimazaki, Yuichi; Thomas, Fabrice; Storr, Tim; Inorganic chemistry 53 (2014) 5810–5819; doi:10.1021/ic500663x

data_4338391
_publ_section_title
;
 Fe(III) Bipyrrolidine Phenoxide Complexes and Their Oxidized Analogues.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5810
_journal_page_last               5819
_journal_paper_doi               10.1021/ic500663x
_journal_volume                  53
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C40 H61 Cl1 Fe1 N3 O2'
_chemical_formula_sum            'C40 H61 Cl Fe N3 O2'
_chemical_formula_weight         707.24
_chemical_name_systematic        ?
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2668(2)
_cell_length_b                   12.9694(2)
_cell_length_c                   25.5151(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     4059.27(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution
; 
 SIR92 (Altomare et al, 1994)
 CRYSTALS (Watkin, 1988) 
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            47805
_diffrn_reflns_theta_full        26.396
_diffrn_reflns_theta_max         26.396
_diffrn_reflns_theta_min         1.596
_exptl_absorpt_coefficient_mu    0.472
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_description       block
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.33
_refine_ls_abs_structure_details 'Flack (1983), 3679 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.010(15)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.9384
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         6406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_mean         0.0000267
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F) + ( 0.01P)^2^ + 0.00P] 
 ,where P=(max(Fo,0) + 2Fc)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0481
_refine_ls_wR_factor_gt          0.0421
_refine_ls_wR_factor_ref         0.0416
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              31
_reflns_limit_l_min              0
_reflns_number_gt                6967
_reflns_number_total             8318
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.51
_oxford_diffrn_Wilson_scale      120.38
_oxford_refine_ls_r_factor_ref   0.0397
_oxford_refine_ls_scale          0.09356(10)
_oxford_reflns_number_all        8318
_oxford_reflns_threshold_expression_ref I>2.5\s(I)
_cod_data_source_file            ic500663x_si_002.cif
_cod_data_source_block           RRFeL1Cl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'None' changed to 'none'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4338391--4338394.cif.
;
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C40 H61 Cl1 Fe1 N3 O2'
_cod_database_code               4338391
_iucr_refine_instruction_details_constraints
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BLOC ENANTIO SCALE X'S 
CONT FE(1, U'S) UNTIL O(6) 
CONT C(7, U'S) UNTIL C(501) 
EQUIV H(81, U[ISO]) UNTIL H(5003) 
RIDE C ( 8,X'S) H( 81,X'S) 
RIDE C ( 10,X'S) H( 101,X'S) 
RIDE C ( 13,X'S) H( 131,X'S) H( 132,X'S) 
RIDE C ( 14,X'S) H( 141,X'S) H( 142,X'S) 
RIDE C ( 15,X'S) H( 151,X'S) H( 152,X'S) 
RIDE C ( 16,X'S) H( 161,X'S) H( 162,X'S) 
RIDE C ( 17,X'S) H( 171,X'S) 
RIDE C ( 18,X'S) H( 181,X'S) 
RIDE C ( 19,X'S) H( 191,X'S) H( 192,X'S) 
RIDE C ( 20,X'S) H( 201,X'S) H( 202,X'S) 
RIDE C ( 21,X'S) H( 211,X'S) H( 212,X'S) 
RIDE C ( 22,X'S) H( 221,X'S) H( 222,X'S) 
RIDE C ( 24,X'S) H( 241,X'S) 
RIDE C ( 26,X'S) H( 261,X'S) 
RIDE C ( 33,X'S) H( 331,X'S) H( 332,X'S) H( 333,X'S) 
RIDE C ( 34,X'S) H( 341,X'S) H( 342,X'S) H( 343,X'S) 
RIDE C ( 35,X'S) H( 351,X'S) H( 352,X'S) H( 353,X'S) 
RIDE C ( 36,X'S) H( 361,X'S) H( 362,X'S) H( 363,X'S) 
RIDE C ( 37,X'S) H( 371,X'S) H( 372,X'S) H( 373,X'S) 
RIDE C ( 38,X'S) H( 381,X'S) H( 382,X'S) H( 383,X'S) 
RIDE C ( 39,X'S) H( 391,X'S) H( 392,X'S) H( 393,X'S) 
RIDE C ( 40,X'S) H( 401,X'S) H( 402,X'S) H( 403,X'S) 
RIDE C ( 41,X'S) H( 411,X'S) H( 412,X'S) H( 413,X'S) 
RIDE C ( 42,X'S) H( 421,X'S) H( 422,X'S) H( 423,X'S) 
RIDE C ( 43,X'S) H( 431,X'S) H( 432,X'S) H( 433,X'S) 
RIDE C ( 44,X'S) H( 441,X'S) H( 442,X'S) H( 443,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
END                                                                             
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