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

data_4077819
_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_sum            'C10 H9 Mn O2'
_chemical_formula_weight         216.11
_chemical_melting_point          300.15
_chemical_name_systematic
; 
 Dicarbonyl(eta5-cyclopentadienyl)(eta2-propadien)manganese 
;
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.10(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.321(2)
_cell_length_b                   7.397(2)
_cell_length_c                   23.885(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      18.1
_cell_measurement_theta_min      8.3
_cell_volume                     1800.5(7)
_computing_cell_refinement       'ENRAF-NONIUS EXPRESS'
_computing_data_collection       'ENRAF-NONIUS EXPRESS'
_computing_data_reduction        'HELENA (Spek, 1996)'
_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  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3238
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.89
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  '7200 s'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.424
_exptl_absorpt_correction_type   no
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       leaflet
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.709
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       none
_refine_ls_extinction_expression none
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          15.000
_refine_ls_shift/su_mean         0.061
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0796P)^2^+5.0707P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1621
_reflns_number_gt                2140
_reflns_number_total             3159
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9904798.cif
_cod_data_source_block           mnh
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '27 C' was changed to '300.15' - 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:

'_atom_sites_solution_hydrogens' value 'geom, difmap' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4077819