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_7042560
_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 Er2 Li P2'
_chemical_formula_sum            'C38 H60 Cl Er2 Li P2'
_chemical_formula_weight         955.71
_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             2013-08-05
_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                 111.773(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.2738(10)
_cell_length_b                   11.5766(4)
_cell_length_c                   16.8177(7)
_cell_measurement_reflns_used    13796
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.6290
_cell_measurement_theta_min      3.5590
_cell_volume                     4027.2(3)
_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
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 5.3114
_diffrn_measured_fraction_theta_full 0.9675
_diffrn_measured_fraction_theta_max 0.8416
_diffrn_measurement_details
;
  1 omega  -30.00   56.00   1.0000  115.1200
omega____ theta____ kappa____ phi______ frames
    -      -11.9887   38.0000  150.0000 86

  2 omega  -20.00   27.00   1.0000  115.1200
omega____ theta____ kappa____ phi______ frames
    -      -11.9887  -99.0000 -180.0000 47

  3 omega   20.00   58.00   1.0000  115.1200
omega____ theta____ kappa____ phi______ frames
    -      -11.9887   77.0000  -30.0000 38

  4 omega  -59.00   12.00   1.0000  115.1200
omega____ theta____ kappa____ phi______ frames
    -      -11.9887  -57.0000    0.0000 71

  5 omega  -18.00    8.00   1.0000  115.1200
omega____ theta____ kappa____ phi______ frames
    -      -11.9887  -99.0000 -120.0000 26

  6 omega  -19.00   11.00   1.0000  115.1200
omega____ theta____ kappa____ phi______ frames
    -      -11.9887  -99.0000  120.0000 30
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0005938000
_diffrn_orient_matrix_UB_12      -0.0599222000
_diffrn_orient_matrix_UB_13      -0.0091602000
_diffrn_orient_matrix_UB_21      0.0335027000
_diffrn_orient_matrix_UB_22      -0.0037979000
_diffrn_orient_matrix_UB_23      0.0249664000
_diffrn_orient_matrix_UB_31      -0.0072285000
_diffrn_orient_matrix_UB_32      -0.0123653000
_diffrn_orient_matrix_UB_33      0.0367938000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 1.002
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31952
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 1.002
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.954
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.308
_exptl_absorpt_correction_T_max  0.665
_exptl_absorpt_correction_T_min  0.466
_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    1.576
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.0934
_exptl_crystal_size_mid          0.0512
_exptl_crystal_size_min          0.0362
_refine_diff_density_max         8.734
_refine_diff_density_min         -1.393
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         8952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0537
_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^)+(0.0618P)^2^+43.4576P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1362
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8410
_reflns_number_total             8952
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00554g2.cif
_cod_data_source_block           compound6
_cod_depositor_comments
'Adding full bibliography for 7042559--7042570.cif.'
_cod_database_code               7042560
_chemical_oxdiff_formula         'C19 H30 Er3 P3 Cl Li'
_reflns_odcompleteness_completeness 96.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_shelx_res_checksum              37595
_shelxl_version_number           2013-2