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_7219051
_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            'C3.29 H3.81 N0.13 O0.97 Pr0.06'
_chemical_formula_weight         69.74
_chemical_name_systematic
; 
 ? 
;
_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
;
2014-09-11 deposited with the CCDC.
2014-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                84.255(9)
_cell_angle_beta                 73.642(10)
_cell_angle_gamma                89.269(7)
_cell_formula_units_Z            31
_cell_length_a                   12.9555(12)
_cell_length_b                   14.4344(13)
_cell_length_c                   15.077(2)
_cell_measurement_reflns_used    1284
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      60.0630
_cell_measurement_theta_min      4.1310
_cell_volume                     2691.4(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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2710
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9359
_diffrn_reflns_theta_full        66.05
_diffrn_reflns_theta_max         66.05
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    7.485
_exptl_absorpt_correction_T_max  0.7060
_exptl_absorpt_correction_T_min  0.2371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.905
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         9359
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.2628
_refine_ls_R_factor_gt           0.1423
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3553
_refine_ls_wR_factor_ref         0.4404
_reflns_number_gt                3778
_reflns_number_total             9359
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra12063a2.cif
_cod_data_source_block           140126a
_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_sg_symbol_H-M      P-1
_cod_database_code               7219051