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_7042564
_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 Er2 P2'
_chemical_formula_sum            'C34 H52 Er2 P2'
_chemical_formula_weight         857.21
_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     direct
_audit_creation_date             2014-07-25
_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                 107.104(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9396(5)
_cell_length_b                   8.62382(18)
_cell_length_c                   22.3700(6)
_cell_measurement_reflns_used    11291
_cell_measurement_temperature    99.94(15)
_cell_measurement_theta_max      71.8700
_cell_measurement_theta_min      4.0940
_cell_volume                     3307.75(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_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_environment      N~2~
_diffrn_ambient_temperature      99.94(15)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9994
_diffrn_measurement_details
;
  1 omega  -40.00   -8.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000  -90.0000 32

  2 omega   13.00   54.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000 -150.0000 41

  3 omega   22.00   49.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   57.0000    0.0000 27

  4 omega   57.00  127.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488  178.0000 -120.0000 70

  5 omega   62.00  114.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000 -150.0000 52

  6 omega   66.00  115.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000   60.0000 49

  7 omega   23.00   58.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   38.0000  -30.0000 35

  8 omega   80.00  111.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   38.0000  -30.0000 31

  9 omega   19.00   61.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000  -30.0000 42

 10 omega   58.00   96.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488  178.0000 -150.0000 38

 11 omega   83.00  113.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000  -90.0000 30

 12 omega   19.00   54.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   57.0000 -180.0000 35

 13 omega   57.00  117.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488  178.0000  120.0000 60

 14 omega   14.00   49.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000  -90.0000 35

 15 omega   90.00  115.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000  -30.0000 25

 16 omega   13.00   62.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000   60.0000 49

 17 omega   76.00  112.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   57.0000 -180.0000 36

 18 omega   27.00  114.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   38.0000   30.0000 87

 19 omega   74.00  115.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000  120.0000 41

 20 omega   13.00   71.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000  120.0000 58

 21 omega   57.00  126.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488  178.0000   30.0000 69

 22 omega   81.00  178.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  120.0000 97

 23 omega   86.00  120.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  150.0000 34

 24 omega   85.00  148.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -180.0000 63

 25 omega   41.00  120.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000 -180.0000 79

 26 omega   43.00  122.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000    0.0000 79

 27 omega  115.00  149.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -90.0000 34

 28 omega   81.00  109.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   60.0000 28

 29 omega  124.00  160.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  150.0000 36

 30 omega   81.00  173.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -30.0000 92

 31 omega   35.00  106.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000 -180.0000 71

 32 omega   81.00  110.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   30.0000 29

 33 omega   81.00  107.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -90.0000 26

 34 omega   85.00  113.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -30.0000 28

 35 omega   82.00  178.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -120.0000 96

 36 omega   85.00  166.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -60.0000 81

 37 omega   48.00  102.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000 -120.0000 54

 38 omega  146.00  178.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -150.0000 32

 39 omega   81.00  107.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  150.0000 26

 40 omega   81.00  120.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -150.0000 39

 41 omega   85.00  163.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   90.0000 78

 42 omega   86.00  111.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   60.0000 25

 43 omega   31.00  109.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000   30.0000 78

 44 omega   81.00  116.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000    0.0000 35

 45 omega  119.00  174.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000    0.0000 55

 46 omega   85.00  111.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000    0.0000 26

 47 omega   42.00   97.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000 -150.0000 55

 48 omega   81.00  107.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -60.0000 26

 49 omega   82.00  108.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   73.0000 -159.0000 26

 50 omega  134.00  178.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   73.0000 -159.0000 44

 51 omega   89.00  176.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000   60.0000 87

 52 omega   81.00  107.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   90.0000 26

 53 omega   86.00  110.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -90.0000 24
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0216367000
_diffrn_orient_matrix_UB_12      0.1440564000
_diffrn_orient_matrix_UB_13      0.0423144000
_diffrn_orient_matrix_UB_21      -0.0729844000
_diffrn_orient_matrix_UB_22      0.0842915000
_diffrn_orient_matrix_UB_23      -0.0407927000
_diffrn_orient_matrix_UB_31      -0.0477001000
_diffrn_orient_matrix_UB_32      -0.0635311000
_diffrn_orient_matrix_UB_33      0.0417260000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24824
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.994
_diffrn_reflns_theta_min         4.135
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.188
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.919
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.0927
_exptl_crystal_size_mid          0.0241
_exptl_crystal_size_min          0.0199
_refine_diff_density_max         1.278
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0266
_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^)+(0.0200P)^2^+19.8930P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0610
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2989
_reflns_number_total             3261
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00554g2.cif
_cod_data_source_block           compound3
_cod_depositor_comments
'Adding full bibliography for 7042559--7042570.cif.'
_cod_original_cell_volume        3307.74(15)
_cod_database_code               7042564
_chemical_oxdiff_formula         'C17 H26 Er P'
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_shelx_res_checksum              22582
_shelxl_version_number           2014-3