Slow magnetic relaxation in Cu(ii)‒Eu(iii) and Cu(ii)‒La(iii) complexes
Dolai, Malay; Ali, Mahammad; Rajnák, Cyril; Titiš, Ján; Boča, Roman; New Journal of Chemistry 43 (2019) 12698–; doi:10.1039/C9NJ02039J

data_7058608
_publ_section_title
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 Slow magnetic relaxation in Cu(ii)--Eu(iii) and Cu(ii)--La(iii) complexes
;
_journal_issue                   32
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12698
_journal_paper_doi               10.1039/C9NJ02039J
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C19 H20 Cu La N5 O15'
_chemical_formula_sum            'C19 H20 Cu La N5 O15'
_chemical_formula_weight         760.86
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_audit_update_record
;
2017-03-03 deposited with the CCDC.    2019-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.404(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0598(5)
_cell_length_b                   28.5710(14)
_cell_length_c                   10.3072(5)
_cell_measurement_reflns_used    220
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.17
_cell_measurement_theta_min      2.96
_cell_volume                     2572.2(2)
_computing_cell_refinement       'BRUKER SMART APEX II CCD'
_computing_data_collection       'BRUKER SMART APEX II CCD'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    DIAMOND-3.1
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER SMART APEX-II CCD'
_diffrn_measurement_method       Multi-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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26736
_diffrn_reflns_theta_full        29.17
_diffrn_reflns_theta_max         29.17
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    2.550
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'Dark green'
_exptl_crystal_density_diffrn    1.965
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Block shape'
_exptl_crystal_F_000             1500.0
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.787
_refine_diff_density_min         -2.086
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         6956
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0989P)^2^+19.0676P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1748
_refine_ls_wR_factor_ref         0.1831
_reflns_number_gt                5403
_reflns_number_total             6956
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9nj02039j2.cif
_cod_data_source_block           mkd-553
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7058607--7058608.cif.
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_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7058608