Luminescent Nd<sub>2</sub>S<sub>3</sub> thin films: a new chemical vapour deposition route towards rare-earth sulphides.
Cwik, Stefan; Beer, Sebastian M. J.; Schmidt, Marcel; Gerhardt, Nils C.; de Los Arcos, Teresa; Rogalla, Detlef; Weßing, Jana; Giner, Ignacio; Hofmann, Martin; Grundmeier, Guido; Wieck, Andreas D.; Devi, Anjana; Dalton transactions (Cambridge, England : 2003) 48 (2019) 2926–2938; doi:10.1039/c8dt04317e

data_7048298
_publ_section_title
;
 Luminescent Nd<sub>2</sub>S<sub>3</sub> thin films: a new chemical vapour
 deposition route towards rare-earth sulphides.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2926
_journal_page_last               2938
_journal_paper_doi               10.1039/c8dt04317e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C27 H60 N9 Nd'
_chemical_formula_sum            'C27 H60 N9 Nd'
_chemical_formula_weight         655.08
_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
_audit_creation_date             2015-09-14
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2018-09-11 deposited with the CCDC.
2018-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.7039(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.7999(2)
_cell_length_b                   12.6975(2)
_cell_length_c                   29.0765(4)
_cell_measurement_reflns_used    8344
_cell_measurement_temperature    111.70(14)
_cell_measurement_theta_max      76.3020
_cell_measurement_theta_min      4.1780
_cell_volume                     6933.17(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      111.70(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4372
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
  1 omega  -69.00   20.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.3552   57.0000 -120.0000 89

  2 omega -110.00    5.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.3552  -19.0000  -90.0000 115

  3 omega   22.00   48.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.3552 -125.0000 -180.0000 26

  4 omega   37.00   63.00   1.0000    2.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -150.0000 26

  5 omega   38.00   72.00   1.0000    2.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000 -180.0000 34

  6 omega   43.00  100.00   1.0000    2.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000 -150.0000 57

  7 omega   86.00  157.00   1.0000    2.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000   30.0000 71

  8 omega  131.00  157.00   1.0000    2.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -15.0000  120.0000 26

  9 omega   97.00  123.00   1.0000    2.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -15.0000  120.0000 26

 10 omega   84.00  109.00   1.0000    2.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  -30.0000 25

 11 omega   80.00  158.00   1.0000    2.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  -60.0000 78

 12 omega  119.00  144.00   1.0000    2.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -120.0000 25

 13 omega   79.00  110.00   1.0000    2.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -120.0000 31

 14 omega   38.00   64.00   1.0000    2.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000   60.0000 26

 15 omega   38.00   63.00   1.0000    2.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   60.0000 25

 16 omega   35.00   72.00   1.0000    2.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -15.0000  120.0000 37

 17 omega   40.00   73.00   1.0000    2.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  120.0000 33

 18 omega   42.00   99.00   1.0000    2.4550
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000  150.0000 57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0140861000
_diffrn_orient_matrix_UB_12      -0.1044564000
_diffrn_orient_matrix_UB_13      0.0249549000
_diffrn_orient_matrix_UB_21      -0.0609523000
_diffrn_orient_matrix_UB_22      -0.0249666000
_diffrn_orient_matrix_UB_23      -0.0355906000
_diffrn_orient_matrix_UB_31      0.0530732000
_diffrn_orient_matrix_UB_32      -0.0564762000
_diffrn_orient_matrix_UB_33      -0.0303834000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            16166
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.318
_diffrn_reflns_theta_min         4.203
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.634
_exptl_absorpt_correction_T_max  0.283
_exptl_absorpt_correction_T_min  0.088
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       prism
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.3921
_exptl_crystal_size_mid          0.2976
_exptl_crystal_size_min          0.2205
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         7154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0378P)^2^+1.0641P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0644
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6609
_reflns_number_total             7154
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04317e2.cif
_cod_data_source_block           cvd481f
_cod_depositor_comments          'Adding full bibliography for 7048298.cif.'
_cod_original_cell_volume        6933.21(17)
_cod_database_code               7048298
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'Nd N9 C27 H60'
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C14(H14), C21(H21), C24(H24), C43(H43), C1AA(H1AA), C3AA(H3AA)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C26(H26A,H26B,H26C), C45(H45A,H45B,H45C), C53(H53A,H53B,
 H53C), C56(H56A,H56B,H56C), C58(H58A,H58B,H58C), C63(H63A,H63B,H63C), C66(H66A,
 H66B,H66C), C67(H67A,H67B,H67C), C72(H72A,H72B,H72C), C74(H74A,H74B,H74C),
 C1(H1A,H1B,H1C), C30(H30A,H30B,H30C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
  C39(H39A,H39B,H39C), C0AA(H0AA,H0AB,H0AC), C60(H60A,H60B,H60C)
;
_olex2_submission_special_instructions 'No special instructions were received'