1,2:5,6-Di-<i>O</i>-isopropylidene-α-<small>D</small>-3-glucofuranosyl (<i>R</i>~p~)-2-(diphenylphosphino)ferrocene-1-carboxylate
Štěpnička, Petr; Lamač, Martin; Císařová, Ivana; Acta Crystallographica Section E 65 (2009) m1252–m1253; doi:10.1107/S1600536809038653

data_2223440
_publ_section_title
;
 1,2:5,6-Di-<i>O</i>-isopropylidene-\a-<small>D</small>-3-glucofuranosyl
 (<i>R</i>~p~)-2-(diphenylphosphino)ferrocene-1-carboxylate
;
_journal_coeditor_code           IM2141
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1252
_journal_page_last               m1253
_journal_paper_doi               10.1107/S1600536809038653
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Fe (C5 H5) (C30 H32 O7 P)]'
_chemical_formula_moiety         'C35 H37 Fe O7 P'
_chemical_formula_sum            'C35 H37 Fe O7 P'
_chemical_formula_weight         656.47
_chemical_name_systematic
;
1,2:5,6-Di-<i>O</i>-isopropylidene-\a-D-3-glucofuranosyl
(<i>R</i>~p~)-2-(diphenylphosphino)ferrocene-1-carboxylate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.34880(10)
_cell_length_b                   11.53790(10)
_cell_length_c                   26.9830(3)
_cell_measurement_reflns_used    4167
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     3221.86(6)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \p scans to fill the Ewald sphere'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            68616
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.995
_refine_diff_density_min         -0.408
_refine_ls_abs_structure_details 'Flack (1983), 3230 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.012(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         7369
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0602P)^2^+2.0459P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1118
_reflns_number_gt                6632
_reflns_number_total             7369
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2141.cif
_cod_data_source_block           I
_cod_database_code               2223440
_cod_database_fobs_code          2223440