Lanthanide Complexes with 3, 4, 5-Triethoxybenzoic acid and 1,10-phenanthroline: Synthesis, Crystal structures, Thermal decomposition mechanism and Phase transformation kinetics
Zhang, Jian-Jun; Qi, Xiao-Xia; Ren, Ning; Xu, Su-Ling; Zong, Guang-Cai; Gao, Jie; geng, lina; Wang, Shu-Ping; Shi, Shikao; RSC Adv.  (2014) –; doi:10.1039/C4RA12063A

data_7219053
_publ_section_title
;
 Lanthanide Complexes with 3, 4, 5-Triethoxybenzoic acid and
 1,10-phenanthroline: Synthesis, Crystal structures, Thermal decomposition
 mechanism and Phase transformation kinetics
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA12063A
_journal_year                    2014
_chemical_formula_sum            'C102 H118 La2 N4 O30'
_chemical_formula_weight         2157.82
_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
;
2014-09-15 deposited with the CCDC.
2014-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                84.356(7)
_cell_angle_beta                 73.226(9)
_cell_angle_gamma                89.335(7)
_cell_formula_units_Z            1
_cell_length_a                   13.0256(13)
_cell_length_b                   14.4709(12)
_cell_length_c                   15.0513(15)
_cell_measurement_reflns_used    2090
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      67.3100
_cell_measurement_theta_min      4.6960
_cell_volume                     2702.7(5)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_av_sigmaI/netI    0.1396
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17460
_diffrn_reflns_theta_full        66.05
_diffrn_reflns_theta_max         66.05
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    6.647
_exptl_absorpt_correction_T_max  0.4160
_exptl_absorpt_correction_T_min  0.3648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
;
_refine_diff_density_max         1.433
_refine_diff_density_min         -1.091
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       0.00061(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         9395
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1797
_refine_ls_R_factor_gt           0.1273
_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^)+(0.1960P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3180
_refine_ls_wR_factor_ref         0.3739
_reflns_number_gt                4431
_reflns_number_total             9395
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra12063a2.cif
_cod_data_source_block           140127a
_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 2935 2014-11-11 08:27:57Z andrius 
;
_cod_original_cell_volume        2702.8(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7219053