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_7042559
_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         'C34 H52 P2 Y2'
_chemical_formula_sum            'C34 H52 P2 Y2'
_chemical_formula_weight         700.52
_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   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-05-23
_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                90.00
_cell_angle_beta                 117.647(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.8703(3)
_cell_length_b                   8.67704(8)
_cell_length_c                   24.2103(4)
_cell_measurement_reflns_used    33447
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.3140
_cell_measurement_theta_min      4.1090
_cell_volume                     3325.45(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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    'J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 10.6228
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9941
_diffrn_measurement_details
;
  1 omega  -49.00   25.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000    0.0000 74

  2 omega  -63.00   30.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   57.0000 -180.0000 93

  3 omega  -30.00   33.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   30.0000  -90.0000 63

  4 omega   49.00   91.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   38.0000  120.0000 42

  5 omega   14.00   56.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000  -30.0000 42

  6 omega   47.00   83.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   57.0000  -30.0000 36

  7 omega   57.00  126.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488  178.0000  150.0000 69

  8 omega   16.00  115.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000 -120.0000 99

  9 omega   18.00   44.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   57.0000  -30.0000 26

 10 omega   13.00   81.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000   30.0000 68

 11 omega   13.00   62.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000  120.0000 49

 12 omega   81.00  126.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488  178.0000  -30.0000 45

 13 omega   63.00   89.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000  120.0000 26

 14 omega   16.00  115.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000 -180.0000 99

 15 omega   27.00   75.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   38.0000  -90.0000 48

 16 omega   81.00  107.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -30.0000 26

 17 omega   41.00   96.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000   60.0000 55

 18 omega   41.00  108.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000   60.0000 67

 19 omega   82.00  107.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  120.0000 25

 20 omega   81.00  107.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000    0.0000 26

 21 omega   90.00  122.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000 -120.0000 32

 22 omega   83.00  109.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   67.0000   82.4803 26

 23 omega   89.00  115.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000    0.0000 26

 24 omega   60.00  103.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  150.0000 43

 25 omega  118.00  176.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   60.0000 58

 26 omega  113.00  176.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  120.0000 63

 27 omega   85.00  111.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   30.0000 26

 28 omega   85.00  110.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -150.0000 25

 29 omega   81.00  107.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  150.0000 26

 30 omega  115.00  143.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  150.0000 28

 31 omega   85.00  111.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   60.0000 26

 32 omega   81.00  165.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -90.0000 84

 33 omega   81.00  172.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -150.0000 91

 34 omega   85.00  177.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -180.0000 92

 35 omega  109.00  140.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000 -150.0000 31

 36 omega   81.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -60.0000 97

 37 omega   41.00   84.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000 -120.0000 43

 38 omega   40.00   82.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000 -150.0000 42

 39 omega   81.00  106.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -180.0000 25

 40 omega   86.00  151.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -90.0000 65

 41 omega   82.00  108.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   30.0000 26

 42 omega   82.00  146.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -120.0000 64

 43 omega   89.00  117.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000   90.0000 28

 44 omega   89.00  116.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000  150.0000 27

 45 omega   85.00  111.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -120.0000 26

 46 omega   85.00  117.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  120.0000 32

 47 omega   34.00  107.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -90.0000 73

 48 omega  118.00  171.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000    0.0000 53

 49 omega   41.00  116.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000   60.0000 75

 50 omega   81.00  107.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   60.0000 26

 51 omega   85.00  111.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -60.0000 26

 52 omega  118.00  175.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   90.0000 57

 53 omega   81.00  114.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   90.0000 33

 54 omega   85.00  112.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -30.0000 27

 55 omega   84.00  109.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   65.0000  150.2757 25

 56 omega   83.00  108.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   72.0000 -126.6934 25

 57 omega   89.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   43.0000   24.3029 89

 58 omega -107.00  -12.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -61.0000  -30.0000 95

 59 omega  -50.00   33.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000   90.0000 83

 60 omega   57.00  127.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488  178.0000   90.0000 70

 61 omega   55.00  128.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488 -178.0000 -120.0000 73

 62 omega   23.00  114.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   38.0000  -60.0000 91

 63 omega   57.00  127.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488  178.0000    0.0000 70

 64 omega   23.00  114.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   38.0000   60.0000 91

 65 omega   18.00  112.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   57.0000   60.0000 94

 66 omega   23.00  114.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   38.0000   30.0000 91

 67 omega   13.00  115.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000 -150.0000 102

 68 omega   57.00  127.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488  178.0000 -180.0000 70

 69 omega   57.00  127.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488  178.0000  -90.0000 70

 70 omega   18.00  112.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   57.0000 -180.0000 94

 71 omega   13.00  115.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000   90.0000 102

 72 omega   57.00  127.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488  178.0000  -60.0000 70

 73 omega   85.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  150.0000 93

 74 omega   81.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -120.0000 97

 75 omega   81.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -60.0000 97

 76 omega   85.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -180.0000 93

 77 omega   40.00  141.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000 -180.0000 101

 78 omega   31.00  109.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000   90.0000 78

 79 omega   89.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000  120.0000 89

 80 omega   85.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000    0.0000 93

 81 omega   90.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000  -60.0000 88

 82 omega   89.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000 -150.0000 89

 83 omega   85.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   60.0000 93

 84 omega   31.00  109.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -30.0000 78

 85 omega   89.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000 -180.0000 89

 86 omega   38.00   91.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000   90.0000 53

 87 omega   85.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -90.0000 93

 88 omega   81.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   30.0000 97

 89 omega   31.00  109.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000    0.0000 78

 90 omega   38.00   91.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000  -60.0000 53

 91 omega   89.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000  -49.2326 89

 92 omega   89.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000 -120.0000 89

 93 omega   94.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  125.0000    0.0000 84
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0107826000
_diffrn_orient_matrix_UB_12      -0.1763125000
_diffrn_orient_matrix_UB_13      0.0062727000
_diffrn_orient_matrix_UB_21      0.0441396000
_diffrn_orient_matrix_UB_22      0.0024945000
_diffrn_orient_matrix_UB_23      -0.0415789000
_diffrn_orient_matrix_UB_31      0.0860603000
_diffrn_orient_matrix_UB_32      0.0208011000
_diffrn_orient_matrix_UB_33      0.0582441000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0090
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            58794
_diffrn_reflns_theta_full        71.9829
_diffrn_reflns_theta_max         76.5746
_diffrn_reflns_theta_min         4.12
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.708
_exptl_absorpt_correction_T_max  1.037
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.1274
_exptl_crystal_size_mid          0.0891
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3272
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0168
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0155P)^2^+4.9622P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0388
_refine_ls_wR_factor_ref         0.0395
_reflns_number_gt                3114
_reflns_number_total             3272
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt00554g2.cif
_cod_data_source_block           compound1
_cod_depositor_comments
'Adding full bibliography for 7042559--7042570.cif.'
_cod_original_cell_volume        3325.45(9)
_cod_database_code               7042559
_chemical_oxdiff_formula         'C17 H26 P Y'
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98