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_7042568
_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         'C36 H30 Er2'
_chemical_formula_sum            'C36 H30 Er2'
_chemical_formula_weight         797.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-02-10
_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                 100.462(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.5566(2)
_cell_length_b                   10.23247(17)
_cell_length_c                   16.1690(3)
_cell_measurement_reflns_used    14266
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.9610
_cell_measurement_theta_min      2.3630
_cell_volume                     1392.14(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9998
_diffrn_measurement_details
;
  1 omega  -46.00   96.00   1.0000    2.5400
omega____ theta____ kappa____ phi______ frames
    -       25.0270    0.0000  150.0000 142

  2 omega  -46.00   47.00   1.0000    2.5400
omega____ theta____ kappa____ phi______ frames
    -       25.0270  -38.0000  -60.0000 93

  3 omega   -4.00   94.00   1.0000    2.5400
omega____ theta____ kappa____ phi______ frames
    -       25.0270   77.0000  150.0000 98

  4 omega  -20.00   66.00   1.0000    2.5400
omega____ theta____ kappa____ phi______ frames
    -       25.0270  -99.0000 -180.0000 86

  5 omega   -4.00   94.00   1.0000    2.5400
omega____ theta____ kappa____ phi______ frames
    -       25.0270   77.0000  -30.0000 98

  6 omega  -20.00   66.00   1.0000    2.5400
omega____ theta____ kappa____ phi______ frames
    -       25.0270  -99.0000   60.0000 86

  7 omega    7.00   93.00   1.0000    2.5400
omega____ theta____ kappa____ phi______ frames
    -       25.0270   57.0000  -90.0000 86

  8 omega    7.00   93.00   1.0000    2.5400
omega____ theta____ kappa____ phi______ frames
    -       25.0270   57.0000   90.0000 86

  9 omega  -20.00   66.00   1.0000    2.5400
omega____ theta____ kappa____ phi______ frames
    -       25.0270  -99.0000  -60.0000 86

 10 omega  -46.00   87.00   1.0000    2.5400
omega____ theta____ kappa____ phi______ frames
    -       25.0270    0.0000    0.0000 133
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0715466000
_diffrn_orient_matrix_UB_12      0.0103485000
_diffrn_orient_matrix_UB_13      -0.0291442000
_diffrn_orient_matrix_UB_21      0.0432253000
_diffrn_orient_matrix_UB_22      0.0327003000
_diffrn_orient_matrix_UB_23      -0.0273381000
_diffrn_orient_matrix_UB_31      0.0110530000
_diffrn_orient_matrix_UB_32      -0.0602092000
_diffrn_orient_matrix_UB_33      -0.0198466000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31953
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         2.937
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.010
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.4332
_exptl_crystal_size_mid          0.2234
_exptl_crystal_size_min          0.1738
_refine_diff_density_max         1.286
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         4046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0216
_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^)+(0.0212P)^2^+1.6539P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0527
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3650
_reflns_number_total             4046
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00554g2.cif
_cod_data_source_block           compound9
_cod_depositor_comments
'Adding full bibliography for 7042559--7042570.cif.'
_cod_original_cell_volume        1392.15(5)
_cod_database_code               7042568
_chemical_oxdiff_formula         'C36 H30 Er2'
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_date_sample_data_collection 2014-12-05
_olex2_date_sample_submission    1416870000
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_shelxl_version_number     2016/4