Crystal structures of a manganese(I) and a rhenium(I) complex of a bipyridine ligand with a non-coordinating benzoic acid moiety
Lense, Sheri; Guzei, Ilia A.; Andersen, Jessica; Thao, Kong Choua; Acta Crystallographica Section E 74 (2018) 731–736; doi:10.1107/S2056989018006047

data_2242463
_publ_section_title
;
 Crystal structures of a manganese(I) and a rhenium(I) complex of a
 bipyridine ligand with a non-coordinating benzoic acid moiety
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              731
_journal_page_last               736
_journal_paper_doi               10.1107/S2056989018006047
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Mn Br (C17 H12 N2 O2) (C O)3], C4 H8 O1'
_chemical_formula_moiety         'C20 H12 Br Mn N2 O5, C4 H8 O1'
_chemical_formula_sum            'C20 H12 Br Mn N2 O5'
_chemical_formula_weight         495.17
_chemical_name_systematic
;
<i>fac</i>-Bromido[2-(2,2'-bipyridin-6-yl)benzoic
acid-\k^2^<i>N</i>,<i>N</i>']tricarbonylmanganese(I) tetrahydrofuran
monosolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2-dev
(compiled 2016.07.08 svn.r3311 for OlexSys, GUI svn.r5203)
;
_cell_angle_alpha                90
_cell_angle_beta                 105.928(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.525(3)
_cell_length_b                   18.187(5)
_cell_length_c                   12.459(4)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.924
_cell_measurement_theta_min      2.240
_cell_volume                     2293.3(12)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2015)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009) and Mercury (Macrae <i>et
al.</i>,  2008)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009) and PLATON (Spek,
2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      99.97
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEXIII area detector'
_diffrn_measurement_method       '0.5\% \w and 0.5\% \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            51901
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.596
_diffrn_reflns_theta_min         2.036
_exptl_absorpt_coefficient_mu    2.348
_exptl_absorpt_correction_T_max  0.8017
_exptl_absorpt_correction_T_min  0.6730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.765
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         6992
_refine_ls_number_restraints     149
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+3.4283P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1036
_reflns_number_gt                5393
_reflns_number_total             6992
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5439sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2293.2(12)
_cod_database_code               2242463
_shelx_estimated_absorpt_t_min   0.638
_shelx_estimated_absorpt_t_max   0.933
_shelx_hkl_checksum              82664
_shelx_res_checksum              17061
_shelx_fab_checksum              65745
_cod_database_fobs_code 2242463