Versatile Chemical Transformations of Benzoxazole Based Ligands on Complexation with 3d-Metal Ions
Olga Iasco; Ghenadie Novitchi; Erwann Jeanneau; Jean Bernard Tommasino; Nans Roques; Dominique Luneau; Inorganic Chemistry 51 (2012) 2588–2596; doi:10.1021/ic202493z

data_4328423
_publ_contact_author_address
; 
Univ. Claude Bernard Lyon 1
Cristallography and Molecular Engineering
LMI (UMR 5615)
Domaine Scientifique de la Doua
69622 Villeurbanne cedex
;
_publ_contact_author_email       luneau@univ-lyon1.fr
_publ_contact_author_fax         '+33 472 440 618'
_publ_contact_author_name        'Dominique Luneau'
_publ_contact_author_phone       '+33 472 431 418'
_publ_section_title
;
 Versatile Chemical Transformations of Benzoxazole Based Ligands on
 Complexation with 3d-Metal Ions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2588
_journal_page_last               2596
_journal_paper_doi               10.1021/ic202493z
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C124 H164 Cl4 Mn4 N8 O16'
_chemical_formula_sum            'C124 H164 Cl4 Mn4 N8 O16'
_chemical_formula_weight         2384.23
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90.642(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.756(2)
_cell_length_b                   35.459(4)
_cell_length_c                   19.164(2)
_cell_measurement_reflns_used    5453
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.5160
_cell_measurement_theta_min      3.3374
_cell_volume                     12745(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            29663
_diffrn_reflns_theta_full        26.660
_diffrn_reflns_theta_max         29.579
_diffrn_reflns_theta_min         3.344
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_description       prism
_exptl_crystal_F_000             5040
_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.090
_platon_squeeze_details
;
;
_refine_diff_density_max         1.60
_refine_diff_density_min         -2.48
_refine_ls_extinction_coef       230(20)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         15021
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1475
_refine_ls_R_factor_gt           0.0793
_refine_ls_shift/su_max          0.0012564
_refine_ls_shift/su_mean         0.0002516
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 0.111E+05 0.179E+05 0.104E+05 0.386E+04 682. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2509
_refine_ls_wR_factor_gt          0.1651
_refine_ls_wR_factor_ref         0.2509
_reflns_limit_h_max              23
_reflns_limit_h_min              -24
_reflns_limit_k_max              47
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                8708
_reflns_number_total             15021
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.14
_oxford_diffrn_Wilson_scale      28.59
_oxford_refine_ls_r_factor_ref   0.1475
_oxford_refine_ls_scale          2.110(18)
_oxford_reflns_number_all        15021
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            ic202493z_si_002_5.cif
_cod_data_source_block           OI269_Mn4HL4
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               4328423
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
CONT EXTPARAM 
RIDE C   (   1,X'S) H   ( 201,X'S) H   ( 202,X'S) H   ( 203,X'S) 
RIDE C   (   2,X'S) H   ( 183,X'S) H   ( 182,X'S) H   ( 181,X'S) 
RIDE C   (   4,X'S) H   ( 192,X'S) H   ( 193,X'S) H   ( 191,X'S) 
RIDE C   (   6,X'S) H   ( 141,X'S) 
RIDE C   (   9,X'S) H   ( 231,X'S) H   ( 233,X'S) H   ( 232,X'S) 
RIDE C   (  10,X'S) H   ( 242,X'S) H   ( 241,X'S) H   ( 243,X'S) 
RIDE C   (  11,X'S) H   ( 222,X'S) H   ( 223,X'S) H   ( 221,X'S) 
RIDE C   (  14,X'S) H   ( 161,X'S) 
RIDE C   (  21,X'S) H   ( 342,X'S) H   ( 343,X'S) H   ( 341,X'S) 
RIDE C   (  22,X'S) H   ( 323,X'S) H   ( 321,X'S) H   ( 322,X'S) 
RIDE C   (  23,X'S) H   ( 331,X'S) H   ( 332,X'S) H   ( 333,X'S) 
RIDE C   (  24,X'S) H   ( 351,X'S) 
RIDE C   (  27,X'S) H   ( 413,X'S) H   ( 412,X'S) H   ( 411,X'S) 
RIDE C   (  28,X'S) H   ( 401,X'S) H   ( 402,X'S) H   ( 403,X'S) 
RIDE C   (  29,X'S) H   ( 393,X'S) H   ( 392,X'S) H   ( 391,X'S) 
RIDE C   (  30,X'S) H   ( 371,X'S) 
RIDE C   (  32,X'S) H   ( 561,X'S) H   ( 563,X'S) H   ( 562,X'S) 
RIDE C   (  34,X'S) H   ( 572,X'S) H   ( 573,X'S) H   ( 571,X'S) 
RIDE C   (  35,X'S) H   ( 553,X'S) H   ( 551,X'S) H   ( 552,X'S) 
RIDE C   (  37,X'S) H   ( 501,X'S) 
RIDE C   (  40,X'S) H   ( 593,X'S) H   ( 592,X'S) H   ( 591,X'S) 
RIDE C   (  41,X'S) H   ( 613,X'S) H   ( 612,X'S) H   ( 611,X'S) 
RIDE C   (  42,X'S) H   ( 601,X'S) H   ( 602,X'S) H   ( 603,X'S) 
RIDE C   (  43,X'S) H   ( 481,X'S) 
RIDE C   (  52,X'S) H   ( 782,X'S) H   ( 781,X'S) H   ( 783,X'S) 
RIDE C   (  53,X'S) H   ( 771,X'S) H   ( 773,X'S) H   ( 772,X'S) 
RIDE C   (  54,X'S) H   ( 762,X'S) H   ( 763,X'S) H   ( 761,X'S) 
RIDE C   (  55,X'S) H   ( 681,X'S) 
RIDE C   (  58,X'S) H   ( 732,X'S) H   ( 733,X'S) H   ( 731,X'S) 
RIDE C   (  59,X'S) H   ( 741,X'S) H   ( 742,X'S) H   ( 743,X'S) 
RIDE C   (  60,X'S) H   ( 723,X'S) H   ( 722,X'S) H   ( 721,X'S) 
RIDE C   (  61,X'S) H   ( 701,X'S) 
RIDE O   (   2,X'S) H   (  71,X'S) 
RIDE O   (   8,X'S) H   ( 441,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;