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_7210871
_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 H15 N Ni O8'
_chemical_formula_sum            'C14 H15 N Ni O8'
_chemical_formula_weight         383.98
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 103.639(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.9110(2)
_cell_length_b                   29.7570(11)
_cell_length_c                   10.1970(4)
_cell_measurement_reflns_used    4899
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0933
_cell_measurement_theta_min      2.8998
_cell_volume                     1448.13(10)
_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 0.998
_diffrn_measured_fraction_theta_max 0.900
_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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11801
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.16
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    1.387
_exptl_absorpt_correction_T_max  0.8190
_exptl_absorpt_correction_T_min  0.6892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.251
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         3502
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.250
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0651
_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^)+(0.0171P)^2^+11.2548P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1665
_refine_ls_wR_factor_ref         0.1683
_reflns_number_gt                3245
_reflns_number_total             3502
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3ce40850g.txt
_cod_data_source_block           Compound-2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7210871