Crystal Structure, Mössbauer Spectra, and Thermal Behavior of H2Fe(CO)2[P(OPh)3]2
Vladimir Arion; Jean-Jacques Brunet; Denis Neibecker; Inorganic Chemistry 40 (2001) 2628–2630; doi:10.1021/ic0006899

data_4319647
_publ_section_title
;
 Crystal Structure, M\"ossbauer Spectra, and Thermal Behavior of
 H2Fe(CO)2[P(OPh)3]2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2628
_journal_page_last               2630
_journal_paper_doi               10.1021/ic0006899
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C38 H32 Fe O8 P2'
_chemical_formula_sum            'C38 H32 Fe O8 P2'
_chemical_formula_weight         734.43
_chemical_melting_point          365.6(5)
_chemical_name_systematic
; 
Dicarbonyl-cis-dihydrido-trans-bis(triphenylphosphite)iron(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                102.148(15)
_cell_angle_beta                 94.667(15)
_cell_angle_gamma                107.402(14)
_cell_formula_units_Z            2
_cell_length_a                   9.6397(12)
_cell_length_b                   10.4410(13)
_cell_length_c                   18.381(2)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    293(2)
_cell_volume                     1705.0(4)
_computing_cell_refinement       'STOE IPDS software'
_computing_data_collection       'STOE IPDS software'
_computing_data_reduction        'STOE IPDS software'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '(1.60 - 26.1)'
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'rotation en phi'
_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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16806
_diffrn_reflns_theta_full        26.09
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         2.11
_diffrn_standards_number         200
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         6202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0452P)^2^+0.0246P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0721
_reflns_number_gt                5084
_reflns_number_total             6202
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0006899.cif
_cod_data_source_block           FeH2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '92-93 C' was changed to '365.6(5)' -
it was converted from degrees Celsius(C) to Kelvins(K), the average
value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4319647
_cell_measurement_2heta_min      3.3
_cell_measurement_2heta_max      52.1