Structural comparison of group 7 tricarbonyl complexes of 2-{[2-(1H-imidazol-4-yl)ethyl]iminomethyl}-5-methylphenolate
Marake, Daniel T.; Mokolokolo, Penny P.; Visser, Hendrik G.; Brink, Alice; Acta Crystallographica Section C Structural Chemistry 71 (2015) –; doi:10.1107/S2053229615008360

data_2019950
_publ_section_title
;
 Structural comparison of group 7 tricarbonyl complexes of
 2-{[2-(1H-imidazol-4-yl)ethyl]iminomethyl}-5-methylphenolate
;
_journal_coeditor_code           LY3011
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_paper_doi               10.1107/S2053229615008360
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Mn (C13 H14 N3 O1) (C O)3] '
_chemical_formula_moiety         'C16  H14 Mn N3  O4  '
_chemical_formula_sum            'C16 H14 Mn N3 O4'
_chemical_formula_weight         367.24
_chemical_name_systematic
<i>fac</i>-Tricarbonyl(2-{[2-(1<i>H</i>-imidazol-4-yl-\k<i>N</i>^3^)ethyl]iminomethyl}-5-methylphenolato-\k<i>O</i>)manganese(I)
_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
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                108.494(4)
_cell_angle_beta                 104.058(5)
_cell_angle_gamma                93.363(4)
_cell_formula_units_Z            2
_cell_length_a                   7.4262(11)
_cell_length_b                   9.0038(12)
_cell_length_c                   13.0780(18)
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.41
_cell_volume                     795.7(2)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT-Plus and XPREP (Bruker, 2004)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2004)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Bruker X8 ApexII 4K Kappa CCD
;
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23065
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         2.897
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_correction_T_min  0.6996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2004)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0331P)^2^+0.2774P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.076
_reflns_number_gt                3465
_reflns_number_total             3840
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ly3011sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        795.65(19)
_cod_database_code               2019950
_cod_database_fobs_code 2019950