Metallaheteroborane chemistry: Part 16.Part 15: ref. 1. Contrasting metal to heteroborane bonding modes in isoelectronic {MC2B9} and {MAs2B9} clusters. Synthesis and characterisation of [9-{Fe(CO)2(?5-C5H5)}-nido-7,8-C2B9H12], [7-{Fe(CO)2(?5-C5H5)}-nido-7,8-As2B9H10] and [7-{M(CO)2(?7-C7H7)}-nido-7,8-As2B9H10], where M is Mo or W
Bould, Jonathan; Kennedy, John D.; Ferguson, George; Tony Deeney, F.; O'Riordan, Gerald M.; Spalding, Trevor R.; Dalton Transactions  (2003) 4557–; doi:10.1039/b306776a

data_7013362
_publ_section_title
;
 Metallaheteroborane chemistry: Part 16.Part 15: ref. 1. Contrasting
 metal to heteroborane bonding modes in isoelectronic {MC2B9} and
 {MAs2B9} clusters. Synthesis and characterisation of
 [9-{Fe(CO)2(?5-C5H5)}-nido-7,8-C2B9H12],
 [7-{Fe(CO)2(?5-C5H5)}-nido-7,8-As2B9H10] and
 [7-{M(CO)2(?7-C7H7)}-nido-7,8-As2B9H10], where M is Mo or W
;
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              4557
_journal_paper_doi               10.1039/b306776a
_journal_year                    2003
_chemical_compound_source        'synthesized by the authors, see text'
_chemical_formula_moiety         'C9 H17 B9 Fe O2'
_chemical_formula_sum            'C9 H17 B9 Fe O2'
_chemical_formula_weight         310.37
_chemical_name_systematic        ?
_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     heavy
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                86.065(6)
_cell_angle_beta                 78.903(8)
_cell_angle_gamma                74.073(5)
_cell_formula_units_Z            2
_cell_length_a                   6.8776(4)
_cell_length_b                   9.9354(5)
_cell_length_c                   11.7304(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(1)
_cell_measurement_theta_max      24.50
_cell_measurement_theta_min      17.36
_cell_volume                     756.27(11)
_computing_cell_refinement       'SET4 & CELDIM (Enraf-Nonius, 1992)'
_computing_data_collection       'CAD4 (Enraf-Nonius, 1992)'
_computing_data_reduction        'DATRD2 in NRCVAX96 (Gabe et al., 1989)'
_computing_molecular_graphics
'NRCVAX96, ORTEP (Johnson, 1976), PLATON (Spek, 1998)'
_computing_publication_material
'NRCVAX96, SHELXL97  and WordPerfect macro PREP8 (Ferguson, 1998)'
_computing_structure_refinement  'NRCVAX96 and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'NRCVAX96 via Patterson heavy-atom method'
_diffrn_ambient_temperature      294(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.0128
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3455
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        1.3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.986
_exptl_absorpt_correction_T_max  .8368
_exptl_absorpt_correction_T_min  .6880
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(ABSORB in NRCVAX, Gabe et al., 1989)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_description       plate
_exptl_crystal_F_000             316
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .19
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.243
_refine_ls_extinction_coef       0.0121(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3455
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0373P)^2^+0.1878P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0653
_reflns_number_gt                3133
_reflns_number_total             3455
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b306776a.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0373P)^2^+0.1878P] 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^)+(0.0373P)^2^+0.1878P] 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        756.27(10)
_cod_database_code               7013362