Anion-induced 3d-4f luminescent coordination clusters: structural characteristics and chemical fixation of CO<sub>2</sub> under mild conditions.
Zhang, Ruilian; Wang, Li; Xu, Cong; Yang, Huan; Chen, Wanmin; Gao, Guoshu; Liu, Weisheng; Dalton transactions (Cambridge, England : 2003) 47 (2018) 7159–7165; doi:10.1039/c8dt01292j

data_7046349
_publ_section_title
;
 Anion-induced 3d-4f luminescent coordination clusters: structural
 characteristics and chemical fixation of CO<sub>2</sub> under mild
 conditions.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7159
_journal_page_last               7165
_journal_paper_doi               10.1039/c8dt01292j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C36 H38 N4 Nd2 O30 Zn2, C4 H6 N2'
_chemical_formula_sum            'C40 H44 N6 Nd2 O30 Zn2'
_chemical_formula_weight         1508.03
_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
_audit_creation_date             2018-04-25
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-04-25 deposited with the CCDC.
2018-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                74.797(10)
_cell_angle_beta                 72.700(9)
_cell_angle_gamma                62.097(12)
_cell_formula_units_Z            1
_cell_length_a                   11.1988(12)
_cell_length_b                   11.2992(14)
_cell_length_c                   13.3744(14)
_cell_measurement_reflns_used    1962
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      24.1480
_cell_measurement_theta_min      3.6530
_cell_volume                     1412.7(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    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
  1 omega   -5.00   25.00   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.3492  -99.0000  120.0000 20

  2 omega -101.00  -72.50   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.3492  178.0000  150.0000 19

  3 omega  -49.00   14.00   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305  -38.0000  120.0000 42

  4 omega   -8.00   91.00   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305   72.0000   11.0000 66

  5 omega   -6.00   40.50   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305   77.0000  120.0000 31

  6 omega  -25.00   98.00   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305   19.0000  -60.0000 82
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0022597000
_diffrn_orient_matrix_UB_12      0.0622451000
_diffrn_orient_matrix_UB_13      -0.0268648000
_diffrn_orient_matrix_UB_21      -0.0600981000
_diffrn_orient_matrix_UB_22      0.0353086000
_diffrn_orient_matrix_UB_23      0.0362350000
_diffrn_orient_matrix_UB_31      0.0417665000
_diffrn_orient_matrix_UB_32      -0.0058411000
_diffrn_orient_matrix_UB_33      0.0334341000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.1119
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9130
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         3.471
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.739
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82621
_exptl_absorpt_correction_type   multi-scan
_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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_description       block
_exptl_crystal_F_000             746
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.739
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5536
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0574P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1489
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3977
_reflns_number_total             5536
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01292j2.cif
_cod_data_source_block           1e
_cod_depositor_comments
'Adding full bibliography for 7046347--7046353.cif.'
_cod_database_code               7046349
_shelx_shelxl_version_number     2018/1
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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. Restrained distances
 H15-O15
 0.9 with sigma of 0.02
 Zn1-H15
 2.6 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C19B) \\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(C20B) \\sim Ueq,
Uanis(C20A) \\sim Ueq, Uanis(C20B) \\sim Ueq, Uanis(C19B) \\sim Ueq,
Uanis(C19A) \\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(N3) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: C19B(0.5) C19A(0.5) C20B(0.5) H20A(0.5) H20B(0.5) H20C(0.5)
 C20A(0.5) H20D(0.5) H20E(0.5) H20F(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C12(H12), C5(H5), C13(H13), C3(H3), C4(H4)
5.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C8(H8A,H8B,H8C), C17(H17A,H17B,H17C), C9(H9A,H9B,H9C),
 C20B(H20A,H20B,H20C), C20A(H20D,H20E,H20F)
;
_olex2_submission_special_instructions 'No special instructions were received'