Methylene-bridged, intramolecular donor-acceptor systems based on rare-earth metals and phosphinomethanides.
Pieper, Martin; Lamm, Jan-Hendrik; Neumann, Beate; Stammler, Hans-Georg; Mitzel, Norbert W.; Dalton transactions (Cambridge, England : 2003) 46 (2017) 5326–5336; doi:10.1039/c7dt00554g

data_7042563
_publ_section_title
;
 Methylene-bridged, intramolecular donor-acceptor systems based on
 rare-earth metals and phosphinomethanides.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5326
_journal_page_last               5336
_journal_paper_doi               10.1039/c7dt00554g
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C38 H60 Cl Li P2 Y2'
_chemical_formula_sum            'C38 H60 Cl Li P2 Y2'
_chemical_formula_weight         799.01
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_audit_creation_date             2014-01-21
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_audit_update_record
;
2017-02-10 deposited with the CCDC.
2017-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.751(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.3342(6)
_cell_length_b                   11.5702(3)
_cell_length_c                   16.8117(5)
_cell_measurement_reflns_used    26697
_cell_measurement_temperature    99.94(18)
_cell_measurement_theta_max      29.9910
_cell_measurement_theta_min      2.6110
_cell_volume                     4035.0(2)
_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
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      99.94(18)
_diffrn_detector_area_resol_mean 5.3114
_diffrn_measured_fraction_theta_full 0.9981
_diffrn_measured_fraction_theta_max 0.9985
_diffrn_measurement_details
;
  1 omega  -75.00  -46.00   1.0000  110.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0167  131.0000  113.8953 29

  2 omega  -84.00    4.00   1.0000  110.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0167  -57.0000 -180.0000 88

  3 omega  -71.00   13.00   1.0000  110.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0167  -77.0000    0.0000 84

  4 omega  -74.00    3.00   1.0000  110.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0167  -37.0000   60.0000 77

  5 omega  -85.00   -2.00   1.0000  110.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0167  -37.0000 -120.0000 83

  6 omega  -36.00   44.00   1.0000  110.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0167   37.0000 -180.0000 80

  7 omega  -42.00   34.00   1.0000  110.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0167   57.0000    0.0000 76

  8 omega  -35.00   51.00   1.0000  110.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0167   57.0000 -120.0000 86

  9 omega  -47.00   28.00   1.0000  110.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0167   77.0000   60.0000 75

 10 omega  -75.00  -27.00   1.0000  110.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0167  131.0000 -135.4472 48

 11 omega   35.00   91.00   1.0000  110.0000
omega____ theta____ kappa____ phi______ frames
    -       17.6417  178.0000  -60.0000 56
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0067926000
_diffrn_orient_matrix_UB_12      -0.0241878000
_diffrn_orient_matrix_UB_13      0.0411888000
_diffrn_orient_matrix_UB_21      0.0006743000
_diffrn_orient_matrix_UB_22      -0.0560028000
_diffrn_orient_matrix_UB_23      -0.0168113000
_diffrn_orient_matrix_UB_31      0.0335081000
_diffrn_orient_matrix_UB_32      0.0060221000
_diffrn_orient_matrix_UB_33      0.0091656000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 1.002
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            64149
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 1.002
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.591
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.031
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.559
_exptl_absorpt_correction_type   gaussian
_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)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       plate
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.2246
_exptl_crystal_size_mid          0.1313
_exptl_crystal_size_min          0.0976
_refine_diff_density_max         2.318
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+23.5398P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1208
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7517
_reflns_number_total             7646
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00554g2.cif
_cod_data_source_block           compound4
_cod_depositor_comments
'Adding full bibliography for 7042559--7042570.cif.'
_cod_database_code               7042563
_chemical_oxdiff_formula         'C19 H30 P Y'
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_shelx_res_checksum              82001
_shelxl_version_number           2013-2