Syntheses and NMR and XRD studies of carbohydrate‒ferrocene conjugates
Peigneguy, Fanny; Allain, Magali; Cougnon, Charles; Frère, Pierre; Siegler, Benjamin; Bressy, Christine; Gohier, Frédéric; New Journal of Chemistry 43 (2019) 9706–; doi:10.1039/C9NJ01563A

data_7058411
_publ_section_title
;
 Syntheses and NMR and XRD studies of carbohydrate--ferrocene conjugates
;
_journal_issue                   24
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9706
_journal_paper_doi               10.1039/C9NJ01563A
_journal_volume                  43
_journal_year                    2019
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C24 H24 F Fe N3 O5, C H4 O'
_chemical_formula_sum            'C25 H28 F Fe N3 O6'
_chemical_formula_weight         541.35
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_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
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_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
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_audit_creation_date             2018-12-21T11:01:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-02-12 deposited with the CCDC.    2019-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.648(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   7.1751(2)
_cell_length_c                   20.4219(6)
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_cell_measurement_temperature    150.0(1)
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_cell_measurement_theta_min      4.288
_cell_volume                     1168.25(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector_area_resol_mean 5.199
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.96
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4410
_diffrn_reflns_point_group_measured_fraction_full 0.717
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_diffrn_reflns_theta_full        70
_diffrn_reflns_theta_max         72.533
_diffrn_reflns_theta_min         4.33
_exptl_absorpt_coefficient_mu    5.668
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.80543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_description       prism
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.06
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.004(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3224
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0444P)^2^+0.3382P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.092
_refine_ls_wR_factor_ref         0.0939
_reflns_Friedel_coverage         0.338
_reflns_Friedel_fraction_full    0.402
_reflns_Friedel_fraction_max     0.384
_reflns_number_gt                3080
_reflns_number_total             3224
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj01563a2.cif
_cod_data_source_block           fg216-150k
_cod_depositor_comments
'Adding full bibliography for 7058409--7058413.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7058411
_shelx_res_checksum              52181