Reactions of Transition Metal Carbonyl Dianions with (Organo)gallium Chlorides: Anionic Gallium Complexes of Chromium, Iron, and Manganese. Structure of [PPN]2{[(CO)4Fe-Ga(CH3)-Fe(CO)4]}
Roland A. Fischer; Markus M. Schulte; Eberhardt Herdtweck; Mike R. Mattner; Inorganic Chemistry 36 (1997) 2010–2017; doi:10.1021/ic9606183

data_4323403
_publ_contact_author
;
       Dr. Eberhardt Herdtweck
       Anorganisch-chemisches Institut der
       Technischen Universit\"at M\"unchen
       Lichtenbergstrasse 4
       D-85747 Garching bei M\"unchen
;
_publ_contact_author_email       herdtwecke@vogon.anorg.chemie.tu-muenchen.de
_publ_contact_author_fax         ' 089 289 13473'
_publ_contact_author_phone       '089 289 13143'
_publ_section_title
;
 Reactions of Transition Metal Carbonyl Dianions with (Organo)gallium
 Chlorides: Anionic Gallium Complexes of Chromium, Iron, and Manganese.
 Structure of [PPN]2{[(CO)4Fe-Ga(CH3)-Fe(CO)4]}
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2010
_journal_page_last               2017
_journal_paper_doi               10.1021/ic9606183
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C81 H63 Fe2 Ga N2 O8 P4'
_chemical_formula_weight         1497.71
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 127.45(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.991(3)
_cell_length_b                   14.112(2)
_cell_length_c                   23.928(3)
_cell_measurement_reflns_used    1720
_cell_measurement_temperature    300(1)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      4.18
_cell_volume                     7235.5(19)
_computing_cell_refinement       'IPDS (STOE)'
_computing_data_collection       'IPDS (STOE)'
_computing_data_reduction        'IPDS (STOE)'
_computing_molecular_graphics    'PLATON PLUTON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR-92 (Giacovazzo, 1992)'
_diffrn_ambient_temperature      300(1)
_diffrn_measurement_device       'STOE IPDS image plate'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  'equatorial mounted graphite'
_diffrn_radiation_source         'Enraf-Nonius Mo rotating anode FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20061
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         4.18
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_type   no
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       prism
_exptl_crystal_F_000             3080
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.042
_refine_ls_goodness_of_fit_all   0.959
_refine_ls_goodness_of_fit_obs   1.046
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6171
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_restrained_S_obs      1.046
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_obs          0.0377
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0586P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0972
_refine_ls_wR_factor_obs         0.0872
_reflns_number_observed          4343
_reflns_number_total             6171
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9606183.cif
_cod_data_source_block           FISJ_3008
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0586P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0586P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7236(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4323403