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_7046350
_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         'C48 H56 N2 Nd2 O36 Zn4, 4(C2 H3 N)'
_chemical_formula_sum            'C56 H68 N6 Nd2 O36 Zn4'
_chemical_formula_weight         1951.12
_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   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc1pwpjs
_audit_creation_date             2018-04-27
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-04-27 deposited with the CCDC.
2018-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.957(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.2896(5)
_cell_length_b                   18.4936(5)
_cell_length_c                   19.2391(4)
_cell_measurement_reflns_used    5496
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      28.0050
_cell_measurement_theta_min      3.4320
_cell_volume                     7811.2(3)
_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    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega   -1.00   94.55   1.0500    5.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305   38.0000   30.0000 91

  2 omega   72.00  102.45   1.0500    5.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305  178.0000  150.0000 29

  3 omega   36.00   99.00   1.0500    5.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305  178.0000  -30.0000 60

  4 omega  -43.00   -1.00   1.0500    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5055  -38.0000   60.0000 40

  5 omega  -14.00   13.30   1.0500    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5055  -99.0000 -180.0000 26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0015424000
_diffrn_orient_matrix_UB_12      0.0187441000
_diffrn_orient_matrix_UB_13      -0.0317872000
_diffrn_orient_matrix_UB_21      -0.0070816000
_diffrn_orient_matrix_UB_22      -0.0324432000
_diffrn_orient_matrix_UB_23      -0.0193810000
_diffrn_orient_matrix_UB_31      -0.0314826000
_diffrn_orient_matrix_UB_32      0.0082241000
_diffrn_orient_matrix_UB_33      -0.0038370000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15970
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         3.340
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.602
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70301
_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.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_description       block
_exptl_crystal_F_000             3896
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.303
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         7676
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0582P)^2^+33.6942P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1348
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6267
_reflns_number_total             7676
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01292j2.cif
_cod_data_source_block           2b
_cod_depositor_comments
'Adding full bibliography for 7046347--7046353.cif.'
_cod_database_code               7046350
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.624
_shelx_estimated_absorpt_t_min   0.463
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, H3 of C3, All C(H,H,H,H,H) groups
 At 1.2 times of:
  H4 of C4, H12 of C12, H14 of C14, H5 of C5, H13 of C13
2. Restrained distances
 C28A-N4A
 1.1 with sigma of 0.02
 H9-O9
 0.96 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C27) \\sim Ueq, Uanis(N4B) \\sim Ueq, Uanis(C28B) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C28A) \\sim Ueq,
Uanis(N4A) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: N4A(0.5) N4B(0.5) H27A(0.5) H27B(0.5) H27C(0.5) H27D(0.5)
 H27E(0.5) H27F(0.5) C28A(0.5) C28B(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C12(H12), C13(H13), C14(H14)
5.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C27(H27A,H27B,H27C), C27(H27D,H27E,H27F)
;
_olex2_submission_special_instructions 'No special instructions were received'