Synthesis and Reactivity of New (Methoxy)methyl Complexes of Manganese(I) and Rhenium(I)
Hevia, Eva; Miguel, Daniel; Pérez, Julio; Riera, Víctor; Organometallics 25 (2006) 4909–; doi:10.1021/om060459n

data_4074204
_publ_section_title
;
 Synthesis and Reactivity of New (Methoxy)methyl Complexes of Manganese(I)
 and Rhenium(I)
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4909
_journal_paper_doi               10.1021/om060459n
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C15 H13 Mn N2 O4'
_chemical_formula_weight         340.21
_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                74.046(2)
_cell_angle_beta                 81.882(2)
_cell_angle_gamma                69.172(2)
_cell_formula_units_Z            2
_cell_length_a                   6.9674(7)
_cell_length_b                   8.5023(8)
_cell_length_c                   14.1923(13)
_cell_measurement_temperature    298(2)
_cell_volume                     754.64(13)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0136
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3340
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.893
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.770439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0689P)^2^+0.3023P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.0977
_reflns_number_gt                2007
_reflns_number_total             2149
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060459nsi20060525_100755.cif
_cod_data_source_block           Compound_1_ehf35am
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        754.64(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4074204