White-light emission based on a single component Sm(iii) complex and enhanced optical properties by doping methods
Xu, Yuan-Yi; Chen, Peng; Gao, Ting; Li, Hong-Feng; Yan, Peng-Fei; CrystEngComm 21 (2019) 964–; doi:10.1039/C8CE01919C

data_7232049
_publ_section_title
;
 White-light emission based on a single component Sm(iii) complex and
 enhanced optical properties by doping methods
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              964
_journal_paper_doi               10.1039/C8CE01919C
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C80 H70 N4 O16 Sm2, 2(C3 H7 N O)'
_chemical_formula_sum            'C86 H84 N6 O18 Sm2'
_chemical_formula_weight         1790.29
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-11-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-11-29 deposited with the CCDC.
2018-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                88.783(4)
_cell_angle_beta                 68.821(5)
_cell_angle_gamma                68.650(5)
_cell_formula_units_Z            1
_cell_length_a                   11.4105(6)
_cell_length_b                   13.5390(7)
_cell_length_c                   15.3325(8)
_cell_measurement_reflns_used    4285
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      1.00000
_cell_measurement_theta_min      0.91208
_cell_volume                     2040.5(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15334
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.186
_diffrn_reflns_theta_min         2.955
_exptl_absorpt_coefficient_mu    1.497
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_description       needle
_exptl_crystal_F_000             910
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         10178
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0292P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0833
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7910
_reflns_number_total             10178
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01919c2.cif
_cod_data_source_block           83
_cod_depositor_comments
'Adding full bibliography for 7232049--7232051.cif.'
_cod_database_code               7232049
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.865
_shelx_estimated_absorpt_t_min   0.754
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H) groups, All N(H) groups, All O(H) groups
2. Restrained distances
 N3-C42 \\sim N3-C43
 with sigma of 0.02
 C41-C43 \\sim C41-C42 \\sim C43-C42
 with sigma of 0.02
3. Rigid bond restraints
 C41, C42, C43
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.1 and sigma for terminal atoms of 0.2
5. Others
 Sof(O9')=Sof(C42')=Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C43')=Sof(H43D)=
 Sof(H43E)=Sof(H43F)=Sof(C41')=Sof(H41B)=Sof(N3')=1-FVAR(1)
 Sof(N3)=Sof(O9)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C43)=Sof(H43A)=
 Sof(H43B)=Sof(H43C)=Sof(C41)=Sof(H41A)=FVAR(1)
6.a Riding coordinates:
 O8(H8B)
6.b Me refined with riding coordinates:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C42(H42A,H42B,H42C), C43(H43A,H43B,
 H43C), C42'(H42D,H42E,H42F), C43'(H43D,H43E,H43F)
6.c Aromatic/amide H refined with riding coordinates:
 C8(H8A), C10(H10A), C13(H13A), C14(H14A), C15(H15A), C17(H17A), C18(H18A),
 C19(H19A), C20(H20A), C21(H21A), C22(H22A), C23(H23A), C24(H24A), C25(H25A),
 C26(H26A), C27(H27A), C28(H28A), C29(H29A), C30(H30A), C31(H31A), C32(H32A),
 C33(H33A), C34(H34A), C35(H35A), C38(H38A), C39(H39A), C40(H40A), N1(H1A),
 C41(H41A), C41'(H41B)
;
_shelx_res_checksum              52212
_shelx_hkl_checksum              449
_olex2_submission_special_instructions 'No special instructions were received'