(<i>R</i>~p~)-1-{(<i>R</i>)-(Dimethylamino)[2-(diphenylphosphanyl)phenyl]methyl}-2-(diphenylphosphanyl)ferrocene chloroform solvate
Bats, Jan W.; Rivas Nass, Andreas; Doppiu, Angelino; Karch, Ralf; Hashmi, A. Stephen K.; Acta Crystallographica Section E 64 (2008) m1639–; doi:10.1107/S160053680803955X

data_2220288
_publ_section_title
;(<i>R</i>~p~)-1-{(<i>R</i>)-(Dimethylamino)[2-(diphenylphosphanyl)phenyl]methyl}-2-(diphenylphosphanyl)ferrocene
 chloroform solvate
;
_journal_coeditor_code           NC2126
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1639
_journal_paper_doi               10.1107/S160053680803955X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Fe (C5 H5) (C38 H34 N P2)], C H Cl3'
_chemical_formula_moiety         'C43 H39 Fe N P2, C H Cl3'
_chemical_formula_sum            'C44 H40 Cl3 Fe N P2'
_chemical_formula_weight         806.91
_chemical_name_systematic
;
(<i>R</i>~p~)-1-{(<i>R</i>)-(Dimethylamino)[2-
(diphenylphosphanyl)phenyl]methyl-2-(diphenylphosphanyl)ferrocene chloroform
solvate
;
_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                   10.6051(11)
_cell_length_b                   11.8922(10)
_cell_length_c                   30.625(3)
_cell_measurement_reflns_used    347
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     3862.4(6)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Siemens SMART 1K CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            59511
_diffrn_reflns_theta_full        30.0
_diffrn_reflns_theta_max         30.8
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  1200
_diffrn_standards_number         1004
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  0.786
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.386
_refine_ls_abs_structure_details 'Flack (1983), 4811 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.021(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         11202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.03P)^2^+1.6P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0881
_reflns_number_gt                9851
_reflns_number_total             11202
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2126.cif
_cod_data_source_block           I
_cod_original_cell_volume        3862.3(6)
_cod_database_code               2220288
_cod_database_fobs_code          2220288