Structure and Bonding Properties of the Complex (η5-Diphenylfulvene)Mn(CO)3+
Volland, Martin A. O.; Kudis, Steffen; Helmchen, Günter; Hyla-Kryspin, Isabella; Rominger, Frank; Gleiter, Rolf; Organometallics 20 (2001) 227–; doi:10.1021/om000587q

data_4077177
_publ_section_title
;
 Structure and Bonding Properties of the Complex
 (\h5-Diphenylfulvene)Mn(CO)3+
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              227
_journal_paper_doi               10.1021/om000587q
_journal_volume                  20
_journal_year                    2001
_chemical_formula_sum            'C54 H28 B Cl2 F24 Mn O3'
_chemical_formula_weight         1317.41
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.7330(10)
_cell_angle_beta                 77.7700(10)
_cell_angle_gamma                71.5650(10)
_cell_formula_units_Z            2
_cell_length_a                   12.6457(8)
_cell_length_b                   14.0369(9)
_cell_length_c                   16.6141(10)
_cell_measurement_temperature    200(2)
_cell_volume                     2682.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.884
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20108
_diffrn_reflns_theta_full        25.62
_diffrn_reflns_theta_max         25.62
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-38.'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .07
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     878
_refine_ls_number_reflns         8933
_refine_ls_number_restraints     1332
_refine_ls_restrained_S_all      1.279
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          3.795
_refine_ls_shift/su_mean         0.192
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0512P)^2^+1.0873P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1161
_reflns_number_gt                5767
_reflns_number_total             8933
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om000587q.cif
_cod_data_source_block           sk4_2b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4077177