CNR and CO Insertion Reactions of 2,6-Xylyl Isocyanide withp-Chlorobenzylpentacarbonylmanganese
Becker, Thomas M.; Alexander, John J.; Krause Bauer, Jeanette A.; Nauss, Jeffrey L.; Wireko, Fred C.; Organometallics 18 (1999) 5594–; doi:10.1021/om9903644

data_4077808
_publ_section_title
;
 CNR and CO Insertion Reactions of 2,6-Xylyl Isocyanide
 withp-Chlorobenzylpentacarbonylmanganese
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              5594
_journal_paper_doi               10.1021/om9903644
_journal_volume                  18
_journal_year                    1999
_chemical_compound_source        'see text'
_chemical_formula_sum            'C41 H30 Cl2 Mn2 N2 O10'
_chemical_formula_weight         891.45
_chemical_name_systematic
; 
tetracarbonyl-{1-[\m-O,O'-(2,6-diphenylmethyl)carbamato]-2-(p-chlorophenyl)}
vinylmanganese tetracarbonyl-[1-(2,6-dimethyliminum)-2-(p-chlorobenzyl)]ethyl
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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXTL v5.03'
_cell_angle_alpha                97.18(3)
_cell_angle_beta                 105.32(3)
_cell_angle_gamma                98.40(3)
_cell_formula_units_Z            2
_cell_length_a                   11.841(2)
_cell_length_b                   12.160(2)
_cell_length_c                   15.940(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      5
_cell_volume                     2157.4(8)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL v5.03'
_computing_publication_material  'SHELXTL v5.03'
_computing_structure_refinement  'SHELXTL v5.03'
_computing_structure_solution    'SHELXTL v5.03 (Siemens, 1994)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \q--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_sigmaI/netI    0.1163
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6421
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         2.00
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.375
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.00042(11)
_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   0.961
_refine_ls_hydrogen_treatment    'see refine_special_details'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         5881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.1226
_refine_ls_R_factor_gt           0.0656
_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^)+(0.0567P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1619
_refine_ls_wR_factor_ref         0.1376
_reflns_number_gt                3278
_reflns_number_total             5881
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9903644.cif
_cod_data_source_block           12
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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_cell_volume        2157.4(7)
_cod_database_code               4077808