X-ray structure and magnetic and fluorescence characteristics of new Cu(ii) complexes with Schiff bases derived from 2-(2-aminoethyl)pyridine and 2-hydroxy-1-naphthaldehyde; morphology and fluorescence of their thin films.
Barwiolek, Magdalena; Szlyk, Edward; Kozakiewicz, Anna; Muziol, Tadeusz; Bieńko, Alina; Jezierska, Julia; Dalton transactions (Cambridge, England : 2003) 47 (2018) 13902–13912; doi:10.1039/c8dt03208d

data_7047435
_publ_section_title
;
 X-ray structure and magnetic and fluorescence characteristics of new
 Cu(ii) complexes with Schiff bases derived from 2-(2-aminoethyl)pyridine
 and 2-hydroxy-1-naphthaldehyde; morphology and fluorescence of their thin
 films.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13902
_journal_page_last               13912
_journal_paper_doi               10.1039/c8dt03208d
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C18 H15 Cl Cu N2 O'
_chemical_formula_weight         374.31
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2018-02-17 deposited with the CCDC.
2018-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_b                   8.8134(3)
_cell_length_c                   29.6697(14)
_cell_measurement_reflns_used    21872
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.510
_cell_measurement_theta_min      2.311
_cell_volume                     3172.1(2)
_computing_cell_refinement       'Oxford Diffraction CrysAlis'
_computing_data_collection       'Oxford Diffraction CrysAlis'
_computing_data_reduction        'Oxford Diffraction CrysAlis'
_computing_publication_material  'CIFTAB (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELX-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Oxford Sapphire CCD'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            20459
_diffrn_reflns_point_group_measured_fraction_full 0.881
_diffrn_reflns_point_group_measured_fraction_max 0.797
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.510
_diffrn_reflns_theta_min         2.311
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.550
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_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'Oxford Diffraction CrysAlis'
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_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol'
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.283
_exptl_crystal_size_min          0.151
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.275
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_refine_ls_abs_structure_details
;
 Flack x determined using 2005 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.232(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6418
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0330
_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^)+(0.0433P)^2^+0.8036P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0880
_reflns_Friedel_coverage         0.674
_reflns_Friedel_fraction_full    0.757
_reflns_Friedel_fraction_max     0.655
_reflns_number_gt                5500
_reflns_number_total             6418
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03208d2.cif
_cod_data_source_block           445
_cod_depositor_comments
'Adding full bibliography for 7047433--7047435.cif.'
_cod_database_code               7047435
_shelx_estimated_absorpt_t_min   0.659
_shelx_estimated_absorpt_t_max   0.800
_shelxl_version_number           2014-3
_shelx_res_checksum              13540