Syntheses, structures, luminescent sensor, and magnetism of a series of coordination polymers constructed by 3-carboxy-1-(4′-carboxy-benzyl)-2-oxidopyridinium
Xu, Na; Yang, Jin; He, Yuan-Chun; Liu, Ying-Ying; Ma, Jian-Fang; CrystEngComm 15 (2013) 7360–; doi:10.1039/c3ce40850g

data_7210874
_publ_section_title
;
 Syntheses, structures, luminescent sensor, and magnetism of a series of
 coordination polymers constructed by
 3-carboxy-1-(4&#x2032;-carboxy-benzyl)-2-oxidopyridinium
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              7360
_journal_paper_doi               10.1039/c3ce40850g
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C14 H10 Mn N O5.50'
_chemical_formula_sum            'C14 H10 Mn N O5.5'
_chemical_formula_weight         335.17
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            36
_cell_length_a                   18.2630(14)
_cell_length_b                   18.2630(14)
_cell_length_c                   47.393(3)
_cell_measurement_reflns_used    1491
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.9737
_cell_measurement_theta_min      3.2665
_cell_volume                     13689.5(17)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1030
_diffrn_reflns_av_sigmaI/netI    0.1446
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            8116
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_T_max  0.8634
_exptl_absorpt_correction_T_min  0.8420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6120
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2667
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1583
_refine_ls_R_factor_gt           0.0781
_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^)+(0.0930P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1788
_refine_ls_wR_factor_ref         0.2293
_reflns_number_gt                1424
_reflns_number_total             2667
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3ce40850g.txt
_cod_data_source_block           compound-5
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'C14 H10 Mn N O5.50'
_cod_database_code               7210874