Nonacarbonyl-1κ^4^<i>C</i>,2κ^5^<i>C</i>-pivalonitrile-1κ<i>N</i>-manganeserhenium(<i>Mn</i>‒<i>Re</i>): unsymmetrical distortions of equatorial carbonyl ligands
Beckers, Hans-Günther; Flörke, Ulrich; Haupt, Hans-Jürgen; Acta Crystallographica Section C 50 (1994) 1671–1673; doi:10.1107/S0108270194003318

data_2010134
_publ_contact_author
;
Dr Ulrich Fl\"orke
Anorganische und Analytische Chemie
Universit\"at-GH Paderborn
Warburgerstr. 100
D-33098 Paderborn, FRG
;
_publ_section_title
;Nonacarbonyl-1\k^4^<i>C</i>,2\k^5^<i>C</i>-pivalonitrile-1\k<i>N</i>-manganeserhenium(<i>Mn</i>--<i>Re</i>):
 unsymmetrical distortions of equatorial carbonyl ligands
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1671
_journal_page_last               1673
_journal_paper_doi               10.1107/S0108270194003318
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C14 H9 Mn N O9 Re'
_chemical_formula_sum            'C14 H9 Mn N O9 Re'
_chemical_formula_weight         576.36
_chemical_name_systematic
eq-tert-butylnitrile-1\kN-nonacarbonyl-1\k^4^C,2\k^5^C-manganeserhenium(Mn-Re)
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.226(3)
_cell_length_b                   16.873(3)
_cell_length_c                   18.401(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      8
_cell_volume                     3795.9(14)
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1991)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \w-2\q
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4337
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        '-0.7 - +0.2'
_diffrn_standards_interval_count 400
_diffrn_standards_number         25
_exptl_absorpt_coefficient_mu    7.081
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type   'empirical from \y scans'
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_description       prism
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.37
_refine_diff_density_max         2.047
_refine_diff_density_min         -3.465
_refine_ls_extinction_coef       0.002000
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.037
_refine_ls_goodness_of_fit_obs   1.071
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         4332
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_restrained_S_obs      1.071
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_obs          0.0505
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^)+(0.0806P)^2^+12.7786P] where
P = (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1492
_refine_ls_wR_factor_obs         0.1223
_reflns_number_observed          2893
_reflns_number_total             4337
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1171.cif
_cod_data_source_block           ab1171
_cod_database_code               2010134