A new photoluminescent coordination polymer constructed with an N-donor ligand having extended coordination capabilities derived from quinoline and pyridine
Twaróg, Kamil; Hołyńska, Małgorzata; Kochel, Andrzej; Acta Crystallographica Section C 76 (2020) 500–506; doi:10.1107/S2053229620004593

data_2022102
_publ_section_title
;
 A new photoluminescent coordination polymer constructed with an N-donor
 ligand having extended coordination capabilities derived from quinoline
 and pyridine
;
_journal_coeditor_code           EF3006
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              500
_journal_page_last               506
_journal_paper_doi               10.1107/S2053229620004593
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C15 H11 N2 O2 +, Cl -, H2 O'
_chemical_formula_moiety         'C15 H11 N2 O2 +, Cl -, H2 O'
_chemical_formula_sum            'C15 H13 Cl N2 O3'
_chemical_formula_weight         304.72
_chemical_name_systematic
;
4-(4-Carboxyquinolin-2-yl)pyridinium chloride monohydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 95.08(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.402(3)
_cell_length_b                   13.243(3)
_cell_length_c                   24.421(3)
_cell_measurement_reflns_used    5674
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.84
_cell_measurement_theta_min      2.87
_cell_volume                     2706.6(12)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2017)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2017)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2017)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Rigaku KM-4-CCD Sapphire'
_diffrn_measurement_method       /w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0870
_diffrn_reflns_av_unetI/netI     0.1159
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            24472
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.848
_diffrn_reflns_theta_min         2.879
_exptl_absorpt_coefficient_mu    0.294
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.478
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6671
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0297P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1109
_reflns_number_gt                3590
_reflns_number_total             6671
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ef3006sup1.cif
_cod_data_source_block           kk6dc
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2022102
_cod_database_fobs_code          2022102
_shelx_estimated_absorpt_t_min   0.944
_shelx_estimated_absorpt_t_max   0.949
_shelx_hkl_checksum              4442
_shelx_res_checksum              80236