X-Ray analysis and excited state dynamics in a new class of lanthanide mixed chelates of the type LnPhβ3·Phen (Ln=Sm, Eu, Gd, Tb)
Grażyna Oczko; Janina Legendziewicz; Victor Trush; Vladimir Amirkhanov; New J. Chem. 27 (2003) 948–956; doi:10.1039/b211044j

data_7050504
_publ_section_title
;
 X-Ray analysis and excited state dynamics in a new class of lanthanide
 mixed chelates of the type LnPh\b3&#x00B7;Phen (Ln=Sm, Eu, Gd, Tb)
;
_journal_issue                   6
_journal_name_full               'New J. Chem.'
_journal_page_first              948
_journal_page_last               956
_journal_paper_doi               10.1039/b211044j
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C24 H26 Cl9 N5 O12 P3 Sm'
_chemical_formula_weight         1138.81
_chemical_name_common
;
Samarium(iii) Tris-(Dimethyl-N-trichloroacetylamidophosphate)
Complex with 1,10-Phenanthroline
;
_chemical_name_systematic
;
Samarium(III) Tris-(Dimethyl-N-trichloroacetylamidophosphate)
Complex with 1,10-Phenanthroline
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 109.459(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.480(2)
_cell_length_b                   21.875(2)
_cell_length_c                   21.415(3)
_cell_measurement_temperature    223(2)
_cell_volume                     8604.2(17)
_computing_cell_refinement       'SMART CCD Stoe'
_computing_data_collection       'SMART CCD Stoe'
_computing_data_reduction        'saint Stoe'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-92
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       'omega 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  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0877
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            45528
_diffrn_reflns_theta_max         27.36
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    2.093
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_description       prism
_exptl_crystal_F_000             4488
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       0.00037(7)
_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_all   1.057
_refine_ls_goodness_of_fit_obs   1.158
_refine_ls_hydrogen_treatment    'rigid model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1142
_refine_ls_number_reflns         14791
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.135
_refine_ls_restrained_S_obs      1.190
_refine_ls_R_factor_all          0.1317
_refine_ls_R_factor_obs          0.0611
_refine_ls_shift/esd_max         0.007
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0202P)^2^+20.6002P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1241
_refine_ls_wR_factor_obs         0.0979
_reflns_number_observed          9831
_reflns_number_total             17509
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b211044j.txt
_cod_data_source_block           SmL3*1,10-Phen
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0202P)^2^+20.6002P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0202P)^2^+20.6002P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        8604.0(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7050504