A tetranuclear CuDy coordination cluster as a Suzuki (C-C) coupling reaction promoter.
Kumar, Prashant; Griffiths, Kieran; Anson, Christopher E.; Powell, Annie K.; Kostakis, George E.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 17202–17205; doi:10.1039/c8dt04371j

data_7048112
_publ_section_title
;
 A tetranuclear CuDy coordination cluster as a Suzuki (C-C) coupling
 reaction promoter.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17202
_journal_page_last               17205
_journal_paper_doi               10.1039/c8dt04371j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C60 H50 Cu2 Dy2 N8 O18, 2(C2 H3 N)'
_chemical_formula_sum            'C64 H56 Cu2 Dy2 N10 O18'
_chemical_formula_weight         1705.26
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-03-19
_audit_creation_method
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Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-11-14 deposited with the CCDC.
2018-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0995(4)
_cell_length_b                   16.9713(6)
_cell_length_c                   25.9304(8)
_cell_measurement_reflns_used    5038
_cell_measurement_temperature    173
_cell_measurement_theta_max      61.8480
_cell_measurement_theta_min      4.4040
_cell_volume                     6204.8(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.867
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
  1 omega  -94.00  -63.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      -34.9931 -178.0000 -150.0000 31

  2 omega  -89.00  -64.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      -34.9931 -178.0000    0.0000 25

  3 omega   -5.00  104.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       34.9931   19.0000  120.0000 109

  4 omega   19.00   49.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -30.0000    0.0000 30

  5 omega   31.00   62.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -95.0000 -180.0000 31

  6 omega   19.00   69.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -45.0000 -150.0000 50

  7 omega   18.00   55.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -30.0000   90.0000 37

  8 omega   41.00  101.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -61.0000   60.0000 60

  9 omega   51.00   77.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -45.0000 -120.0000 26

 10 omega   40.00   65.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -95.0000 -120.0000 25

 11 omega   62.00  103.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000   77.0000   60.0000 41

 12 omega  111.00  161.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000   77.0000   60.0000 50

 13 omega   34.00   60.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -30.0000  150.0000 26

 14 omega   26.00   75.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -95.0000    0.0000 49

 15 omega   25.00   50.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -45.0000 -180.0000 25

 16 omega  111.00  137.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  111.0000  150.0000 26

 17 omega   39.00   64.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -61.0000    0.0000 25

 18 omega   22.00   49.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -45.0000  150.0000 27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0904718000
_diffrn_orient_matrix_UB_12      0.0488086000
_diffrn_orient_matrix_UB_13      -0.0094060000
_diffrn_orient_matrix_UB_21      -0.0353724000
_diffrn_orient_matrix_UB_22      -0.0626304000
_diffrn_orient_matrix_UB_23      -0.0384630000
_diffrn_orient_matrix_UB_31      -0.0499684000
_diffrn_orient_matrix_UB_32      -0.0439977000
_diffrn_orient_matrix_UB_33      0.0443070000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_av_unetI/netI     0.0757
_diffrn_reflns_Laue_measured_fraction_full 0.867
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18688
_diffrn_reflns_point_group_measured_fraction_full 0.867
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         62.170
_diffrn_reflns_theta_min         4.633
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    14.139
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_description       block
_exptl_crystal_F_000             3376
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.869
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         4867
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0522
_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^)+(0.0549P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1350
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3473
_reflns_number_total             4867
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04371j2.cif
_cod_data_source_block           kg0512062015
_cod_depositor_comments          'Adding full bibliography for 7048112.cif.'
_cod_database_code               7048112
_shelxl_version_number           2014-1
_chemical_oxdiff_formula         Cu2Dy2C80H100N12O18
_shelx_estimated_absorpt_t_max   0.398
_shelx_estimated_absorpt_t_min   0.155
_reflns_odcompleteness_completeness 88.31
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.a Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00H(H00H), C00J(H00J), C00M(H00M), C00P(H00P), C00T(H00T),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C012(H012), C013(H013),
 C016(H016), C017(H017), C018(H018), C01A(H01G)
2.b Idealised Me refined as rotating group:
 C00O(H00A,H00B,H00D), C010(H01A,H01B,H01C), C014(H01D,H01E,H01F), C01B(H01H,
 H01I,H01J)
;
_shelx_res_checksum              81941
_olex2_submission_special_instructions 'No special instructions were received'