Long-lived luminescent soft materials of hexanitratosamarate(iii) complexes with orange visible emission.
Tang, Ning; Zhao, Ying; He, Ling; Yuan, Wen-Li; Tao, Guo-Hong; Dalton transactions (Cambridge, England : 2003) 44 (2015) 8816–8823; doi:10.1039/c5dt00191a

data_7034578
_publ_section_title
;
 Long-lived luminescent soft materials of hexanitratosamarate(iii)
 complexes with orange visible emission.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8816
_journal_page_last               8823
_journal_paper_doi               10.1039/c5dt00191a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'N6 O18 Sm, 3(C6 H11 N2)'
_chemical_formula_sum            'C18 H33 N12 O18 Sm'
_chemical_formula_weight         855.91
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-02-12
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.2912(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.5624(4)
_cell_length_b                   10.11895(18)
_cell_length_c                   33.2256(6)
_cell_measurement_reflns_used    7354
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      29.0390
_cell_measurement_theta_min      3.2260
_cell_volume                     6449.7(2)
_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    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      143(2)
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            15170
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.08
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.916
_exptl_absorpt_correction_T_max  0.6459
_exptl_absorpt_correction_T_min  0.5972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3448
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         5895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0204P)^2^+4.0927P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0570
_reflns_number_gt                5254
_reflns_number_total             5895
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00191a3.cif
_cod_data_source_block           131204_s1_yy
_cod_depositor_comments          'Adding full bibliography for 7034578.cif.'
_cod_database_code               7034578
_olex2_refinement_description
;
1. Others
 Fixed U12: Sm1(0)
 Fixed U23: Sm1(0)
 Fixed Uiso: H2(0.047) H3(0.043) H4A(0.06) H4B(0.06) H4C(0.06) H5A(0.065)
 H5B(0.065) H5C(0.065) H6A(0.056) H6B(0.056) H6C(0.056) H8(0.035) H9(0.037)
 H10A(0.042) H10B(0.042) H10C(0.042) H11A(0.049) H11B(0.049) H11C(0.049)
 H12A(0.056) H12B(0.056) H12C(0.056) H14(0.035) H15(0.037) H16A(0.056)
 H16B(0.056) H16C(0.056) H17A(0.043) H17B(0.043) H17C(0.043) H18A(0.061)
 H18B(0.061) H18C(0.061)
 Fixed X: Sm1(0.5) Sm2(0.25) H2(0.4566) H3(0.537) H4A(0.688) H4B(0.6868)
 H4C(0.6372) H5A(0.5073) H5B(0.4651) H5C(0.5428) H6A(0.7062) H6B(0.6586)
 H6C(0.6898) H8(0.2731) H9(0.3198) H10A(0.5412) H10B(0.5119) H10C(0.5157)
 H11A(0.4046) H11B(0.3265) H11C(0.3909) H12A(0.4767) H12B(0.4424) H12C(0.5076)
 H14(0.2839) H15(0.3175) H16A(0.0838) H16B(0.0827) H16C(0.0562) H17A(0.1019)
 H17B(0.1714) H17C(0.1298) H18A(0.1972) H18B(0.2582) H18C(0.1785)
 Fixed Y: Sm2(0.25) H2(0.3619) H3(0.3076) H4A(0.319) H4B(0.1678) H4C(0.2157)
 H5A(0.2441) H5B(0.372) H5C(0.3869) H6A(0.2944) H6B(0.2079) H6C(0.1433)
 H8(0.8944) H9(0.6749) H10A(0.87) H10B(1.0011) H10C(0.9914) H11A(1.1091)
 H11B(1.1182) H11C(1.1476) H12A(0.6635) H12B(0.5695) H12C(0.6605) H14(0.3314)
 H15(0.1696) H16A(0.0385) H16B(0.0395) H16C(0.166) H17A(0.3577) H17B(0.3989)
 H17C(0.2685) H18A(-0.0817) H18B(-0.0102) H18C(0.0259)
 Fixed Z: Sm1(0.25) Sm2(0.5) H2(0.432) H3(0.3859) H4A(0.5218) H4B(0.5075)
 H4C(0.5376) H5A(0.5298) H5B(0.5104) H5C(0.5363) H6A(0.4295) H6B(0.3945)
 H6C(0.4382) H8(0.3715) H9(0.3597) H10A(0.4005) H10B(0.4181) H10C(0.3705)
 H11A(0.4231) H11B(0.3973) H11C(0.3755) H12A(0.3417) H12B(0.371) H12C(0.39)
 H14(0.3369) H15(0.2885) H16A(0.3118) H16B(0.2635) H16C(0.285) H17A(0.3268)
 H17B(0.3583) H17C(0.3664) H18A(0.2599) H18B(0.2423) H18C(0.2241)
;