Self-assembly synthesis, structural features, reversible temperature-induced dehydration/hydration, and magnetic and luminescence properties of lanthanide(iii) compounds derived from 5-fluoronicotinic acid
Cui, Yan-Hui; Liang, Xiao-Xiao; Gu, Jin-Zhong; Wu, Jiang; Kirillov, Alexander M.; CrystEngComm 18 (2016) 2303–; doi:10.1039/C6CE00040A

data_7224343
_publ_section_title
;
 Self-assembly synthesis, structural features, reversible
 temperature-induced dehydration/hydration, and magnetic and luminescence
 properties of lanthanide(iii) compounds derived from 5-fluoronicotinic
 acid
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2303
_journal_paper_doi               10.1039/C6CE00040A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C18 H17 F3 N3 O10 Pr'
_chemical_formula_weight         633.26
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-30 deposited with the CCDC.
2016-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                74.710(9)
_cell_angle_beta                 77.652(9)
_cell_angle_gamma                76.938(10)
_cell_formula_units_Z            2
_cell_length_a                   6.8156(8)
_cell_length_b                   12.9140(15)
_cell_length_c                   13.6372(13)
_cell_measurement_temperature    293(2)
_cell_volume                     1112.6(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0826
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7838
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    2.275
_exptl_absorpt_correction_T_max  0.6590
_exptl_absorpt_correction_T_min  0.6001
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.771
_refine_diff_density_min         -1.156
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         3930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0264P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0860
_reflns_number_gt                3345
_reflns_number_total             3930
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00040a2.cif
_cod_data_source_block           gu205_10pr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7224342--7224349.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7224343