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_2022101
_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          '[Cu (C15 H9 N2 O2)2 (H2 O)2], 2 H2 O'
_chemical_formula_moiety         'C30 H22 Cu N4 O6, 2(H2 O1)'
_chemical_formula_sum            'C30 H26 Cu N4 O8'
_chemical_formula_weight         634.09
_chemical_name_systematic
<i>catena</i>-Poly[[diaquacopper(II)]-bis[\m-2-(pyridin-4-yl)quinoline-4-carboxylato]-\k^2^<i>N</i>^2^,<i>O</i>;\k^2^<i>O</i>,<i>N</i>]
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                70.58(2)
_cell_angle_beta                 79.61(3)
_cell_angle_gamma                75.26(3)
_cell_formula_units_Z            1
_cell_length_a                   8.647(3)
_cell_length_b                   8.819(3)
_cell_length_c                   10.125(2)
_cell_measurement_reflns_used    3141
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.500
_cell_measurement_theta_min      2.145
_cell_volume                     700.3(4)
_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 1.000
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0852
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4791
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.764
_diffrn_reflns_theta_min         2.145
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2017)
;
_exptl_crystal_colour            blue/green
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       block
_exptl_crystal_F_000             327
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3141
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0448P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1078
_reflns_number_gt                2397
_reflns_number_total             3141
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ef3006sup1.cif
_cod_data_source_block           blue26ok
_cod_database_code               2022101
_shelx_estimated_absorpt_t_min   0.850
_shelx_estimated_absorpt_t_max   0.884
_shelx_hkl_checksum              61460
_shelx_res_checksum              267
_cod_database_fobs_code 2022101