Synthesis and Characterization of an Asymmetric, Linear, Trinuclear Manganese(II) Complex
Cristina M. Coates; Stephanie R. Fiedler; T. Laura McCullough; Thomas E. Albrecht-Schmitt; Matthew P. Shores; Christian R. Goldsmith; Inorganic Chemistry 49 (2010) 1481–1486; doi:10.1021/ic901758s

data_4314767
_publ_contact_author_email       crgoldsmith@auburn.edu
_publ_contact_author_name        'Christian R. Goldsmith'
_publ_section_title
;
 Synthesis and Characterization of an Asymmetric, Linear, Trinuclear
 Manganese(II) Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1481
_journal_page_last               1486
_journal_paper_doi               10.1021/ic901758s
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C28 H36 Cl6 Mn3 N8'
_chemical_formula_sum            'C28 H36 Cl6 Mn3 N8'
_chemical_formula_weight         862.17
_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                 101.031(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.560(2)
_cell_length_b                   7.5778(9)
_cell_length_c                   23.833(3)
_cell_measurement_reflns_used    10838
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      34.56
_cell_measurement_theta_min      1.45
_cell_volume                     3644.6(7)
_computing_cell_refinement       'SMART, SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '0.3 wide w/ exposures'
_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  0.0504
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            54847
_diffrn_reflns_theta_full        34.56
_diffrn_reflns_theta_max         34.56
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    1.496
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELXPREP
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         15132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0454P)^2^+0.9478P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                10838
_reflns_number_total             15132
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901758s_si_002.cif
_cod_data_source_block           p21n
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        3644.5(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4314767