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_7210872
_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 H9 Cu N O5'
_chemical_formula_sum            'C14 H9 Cu N O5'
_chemical_formula_weight         334.76
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 97.520(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.4130(12)
_cell_length_b                   5.3340(7)
_cell_length_c                   13.2840(14)
_cell_measurement_reflns_used    664
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1709
_cell_measurement_theta_min      3.6755
_cell_volume                     590.99(13)
_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    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.846
_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           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0958
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2623
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.23
_diffrn_reflns_theta_min         3.68
_exptl_absorpt_coefficient_mu    1.871
_exptl_absorpt_correction_T_max  0.7060
_exptl_absorpt_correction_T_min  0.6623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             338
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1976
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0528
_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^)+(0.0240P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.1060
_reflns_number_gt                1581
_reflns_number_total             1976
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3ce40850g.txt
_cod_data_source_block           Compound-3
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7210872