Lanthanide mixed-ligand complexes of the [Ln(CAPh)3(Phen)] and [LaxEu1-x(CAPh)3(Phen)] (CAPh = carbacylamidophosphate) type. A comparative study of their spectral properties.
Litsis, Olena O.; Ovchynnikov, Vladimir A.; Scherbatskii, Vasyl P.; Nedilko, Sergiy G.; Sliva, Tatiana Yu; Dyakonenko, Viktoriya V.; Shishkin, Oleg V.; Davydov, Valentine I.; Gawryszewska, Paula; Amirkhanov, Vladimir M.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 15508–15522; doi:10.1039/c5dt02557e

data_7035946
_publ_section_title
;
 Lanthanide mixed-ligand complexes of the [Ln(CAPh)3(Phen)] and
 [LaxEu1-x(CAPh)3(Phen)] (CAPh = carbacylamidophosphate) type. A
 comparative study of their spectral properties.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15508
_journal_page_last               15522
_journal_paper_doi               10.1039/c5dt02557e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C48 H68 Cl9 Eu N11 O6 P3'
_chemical_formula_sum            'C48 H68 Cl9 Eu N11 O6 P3'
_chemical_formula_weight         1459.05
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-05-12
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4796)
;
_audit_update_record
;
2014-06-24 deposited with the CCDC.
2015-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                95.215(3)
_cell_angle_beta                 97.454(3)
_cell_angle_gamma                99.695(3)
_cell_formula_units_Z            2
_cell_length_a                   10.9794(4)
_cell_length_b                   13.0092(4)
_cell_length_c                   22.3615(8)
_cell_measurement_reflns_used    8761
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.4210
_cell_measurement_theta_min      3.2290
_cell_volume                     3100.91(19)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0349150000
_diffrn_orient_matrix_UB_12      0.0512024000
_diffrn_orient_matrix_UB_13      0.0003234000
_diffrn_orient_matrix_UB_21      -0.0068232000
_diffrn_orient_matrix_UB_22      0.0116894000
_diffrn_orient_matrix_UB_23      0.0308592000
_diffrn_orient_matrix_UB_31      0.0559085000
_diffrn_orient_matrix_UB_32      -0.0185048000
_diffrn_orient_matrix_UB_33      0.0092061000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0811
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            27349
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.97
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.531
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1484
_refine_diff_density_max         1.412
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         14208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0260P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                11043
_reflns_number_total             14208
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02557e2.cif
_cod_data_source_block           kiev211lt
_cod_depositor_comments
'Adding full bibliography for 7035945--7035947.cif.'
_cod_original_cell_volume        3100.88(18)
_cod_database_code               7035946
_reflns_odcompleteness_completeness 87.17
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     32.34
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,
 H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B),
 C24(H24A,H24B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
  C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,
 H35B), C36(H36A,H36B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B),
 C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B),
  C47(H47A,H47B), C48(H48A,H48B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12)
;