Iron and Manganese Complexes of 2-Carbonyl Pyrrolyls: Scorpionate Sandwich Anions and Extended Structures
Li, Lihong; Clarkson, Guy J.; Lees, Martin R.; Howson, Suzanne E.; Tan, Sze-yin; Turner, Scott S.; Scott, Peter; Organometallics 34 (2015) 2543–; doi:10.1021/om501218a

data_4085767
_publ_section_title
;
 Iron and Manganese Complexes of 2-Carbonyl Pyrrolyls: Scorpionate
 Sandwich Anions and Extended Structures
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2543
_journal_paper_doi               10.1021/om501218a
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C88 H100 Mn2 N12 Na2 O13'
_chemical_formula_weight         1689.66
_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                104.434(3)
_cell_angle_beta                 102.056(4)
_cell_angle_gamma                111.251(4)
_cell_formula_units_Z            1
_cell_length_a                   12.4104(6)
_cell_length_b                   13.3080(6)
_cell_length_c                   15.0872(6)
_cell_measurement_reflns_used    8237
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.97
_cell_measurement_theta_min      3.81
_cell_volume                     2121.8(2)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.2833
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16045
_diffrn_reflns_theta_full        69.50
_diffrn_reflns_theta_max         71.11
_diffrn_reflns_theta_min         3.81
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    3.086
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSPACK(CrysAlis, Oxford Diffraction)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.304
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         8012
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0871P)^2^+1.1817P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1432
_reflns_number_gt                7208
_reflns_number_total             8012
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om501218a_si_002.cif
_cod_data_source_block           ll29_[Na(THF)4][(MnL33)Na(L33Mn)]
_cod_depositor_comments
'Adding full bibliography for 4085764--4085769.cif.'
_cod_original_cell_volume        2121.9(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4085767