Structural diversity of Mn(ii), Zn(ii) and Pb(ii) coordination polymers constructed from isomeric pyridylbenzoate N-oxide ligands: structures and electrochemical properties
Hu, Lei; Lin, Xiao-Ming; Lin, Jia; Zhang, Ru-Qiao; Zhang, Da-Liang; Cai, Yue-Peng; CrystEngComm 18 (2016) 9307–; doi:10.1039/C6CE02071B

data_7227099
_publ_section_title
;
 Structural diversity of Mn(ii), Zn(ii) and Pb(ii) coordination polymers
 constructed from isomeric pyridylbenzoate N-oxide ligands: structures and
 electrochemical properties
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              9307
_journal_paper_doi               10.1039/C6CE02071B
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C24 H20 Mn N2 O8'
_chemical_formula_sum            'C24 H20 Mn N2 O8'
_chemical_formula_weight         519.36
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-09-16 deposited with the CCDC.
2016-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.797(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.048(3)
_cell_length_b                   20.458(5)
_cell_length_c                   10.462(3)
_cell_measurement_reflns_used    3976
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.76
_cell_measurement_theta_min      2.98
_cell_volume                     2148.0(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.799
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.799
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            18306
_diffrn_reflns_point_group_measured_fraction_full 0.799
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.365
_diffrn_reflns_theta_min         1.991
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_T_max  0.6147
_exptl_absorpt_correction_T_min  0.4120
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.0021(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         3105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0493P)^2^+8.0749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1490
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2308
_reflns_number_total             3105
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce02071b2.cif
_cod_data_source_block           1-Mn
_cod_depositor_comments
'Adding full bibliography for 7227099--7227104.cif.'
_cod_original_cell_volume        2148.2(9)
_cod_database_code               7227099
_shelx_estimated_absorpt_t_min   0.877
_shelx_estimated_absorpt_t_max   0.936
_shelxl_version_number           2014-3
_shelx_res_checksum              90166