Lanthanide derivatives comprising arylhydrazones of β-diketones: cooperative E/Z isomerization and catalytic activity in nitroaldol reaction.
Mahmudov, Kamran T.; Guedes da Silva, M Fátima C; Sutradhar, Manas; Kopylovich, Maximilian N.; Huseynov, Fatali E.; Shamilov, Nazim T.; Voronina, Anna A.; Buslaeva, Tatyana M.; Pombeiro, Armando J. L.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 5602–5610; doi:10.1039/c4dt03788j

data_7033829
_publ_section_title
;
 Lanthanide derivatives comprising arylhydrazones of \b-diketones:
 cooperative E/Z isomerization and catalytic activity in nitroaldol
 reaction.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5602
_journal_page_last               5610
_journal_paper_doi               10.1039/c4dt03788j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C56 H76 K2 La2 N16 O42 S4'
_chemical_formula_sum            'C56 H76 K2 La2 N16 O42 S4'
_chemical_formula_weight         2129.58
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2014-08-22 deposited with the CCDC.
2015-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.914(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.033(5)
_cell_length_b                   12.727(6)
_cell_length_c                   25.692(5)
_cell_measurement_reflns_used    846
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      16.90
_cell_measurement_theta_min      2.41
_cell_volume                     10770(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II PHOTON 100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.2137
_diffrn_reflns_av_unetI/netI     0.3147
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            42725
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.744
_diffrn_reflns_theta_min         1.715
_diffrn_source                   'SEALED TUBE'
_exptl_absorpt_coefficient_mu    1.018
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       plate
_exptl_crystal_F_000             4304
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.084
_platon_squeeze_details
;
;
_refine_diff_density_max         1.947
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.197
_refine_ls_extinction_coef       0.00059(6)
_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   0.879
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         9958
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      0.886
_refine_ls_R_factor_all          0.2057
_refine_ls_R_factor_gt           0.0902
_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^)+(0.1050P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2058
_refine_ls_wR_factor_ref         0.2420
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3802
_reflns_number_total             9958
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt03788j2.cif
_cod_data_source_block           Compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' 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 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7033829--7033830.cif.
;
_cod_database_code               7033829
_shelx_estimated_absorpt_t_min   0.829
_shelx_estimated_absorpt_t_max   0.919
_shelxl_version_number           2014-3
_shelx_res_checksum              32796