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_7046347
_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 Er2 N4 O30 Zn2, 4(C2 H3 N)'
_chemical_formula_sum            'C44 H50 Er2 N8 O30 Zn2'
_chemical_formula_weight         1636.18
_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_block_doi                 10.5517/ccdc.csd.cc1pwpcm
_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                83.834(7)
_cell_angle_beta                 68.566(8)
_cell_angle_gamma                64.269(9)
_cell_formula_units_Z            1
_cell_length_a                   11.0490(10)
_cell_length_b                   11.0806(10)
_cell_length_c                   14.7671(12)
_cell_measurement_reflns_used    4867
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8670
_cell_measurement_theta_min      3.7990
_cell_volume                     1513.2(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_temperature      293(2)
_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 0.998
_diffrn_measurement_details
;
  1 omega  -49.00   38.60   1.2000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854  -38.0000    0.0000 73

  2 omega  -18.00   62.40   1.2000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854  -99.0000    0.0000 67

  3 omega   72.00   97.20   1.2000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854 -178.0000 -150.0000 21

  4 omega  -36.00   36.00   1.2000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854  -57.0000 -120.0000 60

  5 omega  -48.00   39.60   1.2000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854  -57.0000  120.0000 73

  6 omega  -20.00   23.20   1.2000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1479  -99.0000  150.0000 36
;
_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      -0.0696125000
_diffrn_orient_matrix_UB_12      0.0479547000
_diffrn_orient_matrix_UB_13      0.0026435000
_diffrn_orient_matrix_UB_21      0.0302954000
_diffrn_orient_matrix_UB_22      0.0224555000
_diffrn_orient_matrix_UB_23      -0.0458657000
_diffrn_orient_matrix_UB_31      -0.0071729000
_diffrn_orient_matrix_UB_32      -0.0475866000
_diffrn_orient_matrix_UB_33      -0.0237086000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10897
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         3.501
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.621
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84242
_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    1.796
_exptl_crystal_description       block
_exptl_crystal_F_000             806
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.981
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         5961
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0217P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0782
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5068
_reflns_number_total             5961
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01292j2.cif
_cod_data_source_block           1c
_cod_depositor_comments
'Adding full bibliography for 7046347--7046353.cif.'
_cod_database_code               7046347
_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. Uiso/Uaniso restraints and constraints
Uanis(N4) \\sim Ueq, Uanis(C21B) \\sim Ueq, Uanis(C21A) \\sim Ueq, Uanis(C22A)
\\sim Ueq, Uanis(C22B) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(C17) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: C21B(0.5) C21A(0.5) C22A(0.5) H22A(0.5) H22B(0.5) H22C(0.5)
 C22B(0.5) H22D(0.5) H22E(0.5) H22F(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C12(H12), C3(H3), C14(H14), C5(H5), C4(H4)
4.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C17(H17A,H17B,H17C),
 C20(H20A,H20B,H20C), C22A(H22A,H22B,H22C), C22B(H22D,H22E,H22F)
;
_olex2_submission_special_instructions 'No special instructions were received'