Ten new coordination polymers based on 3-carboxy-1-(4′-carboxybenzyl)-2-oxidopyridinium and different N-donor ligands: syntheses, structures, and photoluminescent properties
Gao, Jia-Zhen; Yang, Jin; Liu, Ying-Ying; Ma, Jian-Fang; CrystEngComm 14 (2012) 8173–; doi:10.1039/c2ce25953b

data_7214956
_publ_section_title
;
 Ten new coordination polymers based on
 3-carboxy-1-(4&#x2032;-carboxybenzyl)-2-oxidopyridinium and different
 N-donor ligands: syntheses, structures, and photoluminescent properties
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              8173
_journal_paper_doi               10.1039/c2ce25953b
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C26 H19 N3 O6 Zn'
_chemical_formula_sum            'C26 H19 N3 O6 Zn'
_chemical_formula_weight         534.81
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.807(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6011(3)
_cell_length_b                   16.3324(5)
_cell_length_c                   12.0354(4)
_cell_measurement_reflns_used    3938
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1175
_cell_measurement_theta_min      3.0105
_cell_volume                     2275.36(12)
_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 0.998
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13667
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.129
_exptl_absorpt_correction_T_max  0.8858
_exptl_absorpt_correction_T_min  0.7812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.362
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4009
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0370P)^2^+1.0589P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0931
_reflns_number_gt                3104
_reflns_number_total             4009
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25953b.txt
_cod_data_source_block           Compound-5
_cod_original_sg_symbol_Hall     '-p 2yn'
_cod_original_sg_symbol_H-M      p21/n
_cod_database_code               7214956