Tetracarbonyl(tetraphosphorus hexaoxide)iron
Jansen, M.; Clade, J.; Acta Crystallographica Section C 52 (1996) 2650–2652; doi:10.1107/S0108270196004398

data_2005627
_publ_section_title
;
 Tetracarbonyl(tetraphosphorus hexaoxide)iron
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2650
_journal_page_last               2652
_journal_paper_doi               10.1107/S0108270196004398
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Fe (C1 O1)4 (P4 O6)]'
_chemical_formula_moiety         'C4 Fe O10 P4'
_chemical_formula_sum            'C4 Fe O10 P4'
_chemical_formula_weight         387.77
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.
_cell_angle_beta                 94.19(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.264(5)
_cell_length_b                   12.768(6)
_cell_length_c                   10.177(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      10.5
_cell_measurement_theta_min      9
_cell_volume                     1200.5(10)
_computing_cell_refinement       'Enraf-Nonius diffractometer software'
_computing_data_collection       'Enraf-Nonius diffractometer software'
_computing_data_reduction        'CADSHEL (Kopf & R\"ubcke, 1993)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-\q
_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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0141
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3449
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.833
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_type
'empirical via \y scans (North, Phillip & Mathews, 1968)'
_exptl_crystal_colour            'transparent yellow'
_exptl_crystal_density_diffrn    2.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.182
_refine_diff_density_min         -1.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.068
_refine_ls_goodness_of_fit_obs   1.097
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2627
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.187
_refine_ls_restrained_S_obs      1.097
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_obs          0.0377
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0368P)^2^ + 2.9315P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1046
_refine_ls_wR_factor_obs         0.0922
_reflns_number_observed          2399
_reflns_number_total             2630
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1123.cif
_cod_data_source_block           clade
_cod_original_cell_volume        1200.6(11)
_cod_original_sg_symbol_H-M      'P 2~1~/n'
_cod_database_code               2005627