Bis(diisopropylphosphino)pyridine iron dicarbonyl, dihydride, and silyl hydride complexes.
Trovitch, Ryan J.; Lobkovsky, Emil; Chirik, Paul J.; Inorganic chemistry 45 (2006) 7252–7260; doi:10.1021/ic0608647

data_4350424
_publ_section_title
;
 Bis(diisopropylphosphino)pyridine iron dicarbonyl, dihydride, and silyl
 hydride complexes.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7252
_journal_page_last               7260
_journal_paper_doi               10.1021/ic0608647
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C21 H35 Fe N O2 P2'
_chemical_formula_sum            'C10.5 H17.5 Fe0.5 N0.5 O P'
_chemical_formula_weight         225.65
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.035(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.6824(11)
_cell_length_b                   9.5160(8)
_cell_length_c                   22.7368(18)
_cell_measurement_reflns_used    6776
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      37.73
_cell_measurement_theta_min      2.65
_cell_volume                     2830.5(4)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT+'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker X8 APEX II diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            34015
_diffrn_reflns_theta_full        39.22
_diffrn_reflns_theta_max         39.22
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_T_max  0.9371
_exptl_absorpt_correction_T_min  0.8270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         8033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0577P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                6026
_reflns_number_total             8033
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0608647si20060518_032229.cif
_cod_data_source_block           srt6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C10.50 H17.50 Fe0.50 N0.50 O P'
_cod_database_code               4350424