Coordination Chemistry of Fluorinated Allenes
Lentz, Dieter; Willemsen, Stefan; Organometallics 18 (1999) 3962–; doi:10.1021/om9904798

data_4077820
_publ_section_title
;
 Coordination Chemistry of Fluorinated Allenes
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              3962
_journal_paper_doi               10.1021/om9904798
_journal_volume                  18
_journal_year                    1999
_chemical_formula_moiety         'C10 H7 F2 Mn O2'
_chemical_formula_sum            'C10 H7 F2 Mn O2'
_chemical_formula_weight         252.10
_chemical_melting_point          313.15
_chemical_name_systematic
; 
 Dicarbonyl(eta5-cyclopentadienyl)(eta2-1,1-difluoropropadiene)manganese 
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.633(9)
_cell_angle_beta                 96.430(9)
_cell_angle_gamma                104.234(7)
_cell_formula_units_Z            2
_cell_length_a                   6.6825(5)
_cell_length_b                   8.1776(6)
_cell_length_c                   9.0073(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      18.39
_cell_measurement_theta_min      6.48
_cell_volume                     473.73(9)
_computing_cell_refinement       'ENRAF-NONIUS EXPRESS'
_computing_data_collection       'ENRAF-NONIUS EXPRESS'
_computing_data_reduction        'HELENA (Spek,1996), PLATON (Spek,1990)'
_computing_molecular_graphics    'XPMA ZORTEP (Zsolnai, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'ENRAF-NONIUS CAD4'
_diffrn_measurement_method       omega-2theta-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2974
_diffrn_reflns_theta_full        29.96
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         3.17
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  '7200 s'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.396
_exptl_absorpt_correction_T_max  0.96467
_exptl_absorpt_correction_T_min  0.75970
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       leaflet
_exptl_crystal_F_000             252
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    isotropic
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2755
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0306P)^2^+0.4548P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0801
_reflns_number_gt                2397
_reflns_number_total             2755
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9904798.cif
_cod_data_source_block           mnf2_psi
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '40 C' was changed to '313.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z 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_original_sg_symbol_H-M      P-1
_cod_database_code               4077820