Manganese-Based Layered Coordination Polymer: Synthesis, Structural Characterization, Magnetic Property, and Electrochemical Performance in Lithium-Ion Batteries
Qi Liu; Lili Yu; Ying Wang; Yunzhou Ji; Josip Horvat; Mei-Ling Cheng; Xiaoyan Jia; Guoxiu Wang; Inorganic Chemistry 52 (2013) 2817–2822; doi:10.1021/ic301579g

data_4334092
_publ_section_title
;
 Manganese-Based Layered Coordination Polymer: Synthesis, Structural
 Characterization, Magnetic Property, and Electrochemical Performance in
 Lithium-Ion Batteries
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2817
_journal_page_last               2822
_journal_paper_doi               10.1021/ic301579g
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C18 H12 F4 Mn N2 O6'
_chemical_formula_sum            'C18 H12 F4 Mn N2 O6'
_chemical_formula_weight         483.24
_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                90.55(2)
_cell_angle_beta                 109.29(1)
_cell_angle_gamma                95.35(2)
_cell_formula_units_Z            1
_cell_length_a                   7.136(1)
_cell_length_b                   8.079(3)
_cell_length_c                   8.522(2)
_cell_measurement_reflns_used    2071
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      2.53
_cell_volume                     461.3(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4138
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  0.8318
_exptl_absorpt_correction_T_min  0.7960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_F_000             243
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.04P)^2^+0.55P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1243
_reflns_number_gt                1278
_reflns_number_total             1807
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301579g_si_002.cif
_cod_data_source_block           ss
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4334092