Alkali-Metal-Mediated Manganation(II) of Naphthalenes: Constructing Metalla-Anthracene and Metalla-Phenanthrene Structures
Victoria L. Blair; William Clegg; Robert E. Mulvey; Luca Russo; Inorganic Chemistry 48 (2009) 8863–8870; doi:10.1021/ic901068w

data_4303186
_publ_section_title
;
Alkali-Metal-Mediated Manganation(II) of Naphthalenes: Constructing
Metalla-Anthracene and Metalla-Phenanthrene Structures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8863
_journal_page_last               8870
_journal_paper_doi               10.1021/ic901068w
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C54 H108 Mn2 N8 Na2'
_chemical_formula_sum            'C54 H108 Mn2 N8 Na2'
_chemical_formula_weight         1025.34
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.466(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.333(3)
_cell_length_b                   22.027(7)
_cell_length_c                   16.320(5)
_cell_measurement_reflns_used    966
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.50
_cell_volume                     2994.6(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'thin-slice \w 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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20471
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         5.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.81
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.518
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         5207
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.518
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0770
_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^)+(0.0000P)^2^+8.7420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.1584
_reflns_number_gt                4966
_reflns_number_total             5207
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic901068w_si_001_4.cif
_cod_data_source_block           rem417_compound6
_cod_original_cell_volume        2994.3(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4303186