Zebra reaction or the recipe for the synthesis of heterodimeric zinc complexes.
Jędrzkiewicz, D; Ejfler, J.; John, Ł; Szafert, S.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 2829–2838; doi:10.1039/c5dt03883a

data_7037248
_publ_section_title
;
 Zebra reaction or the recipe for the synthesis of heterodimeric zinc
 complexes.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2829
_journal_page_last               2838
_journal_paper_doi               10.1039/c5dt03883a
_journal_volume                  45
_journal_year                    2016
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C37 H56 N2 O2 Zn2, C6 D6'
_chemical_formula_sum            'C43 H56 D6 N2 O2 Zn2'
_chemical_formula_weight         775.72
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-10-29 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                78.01(3)
_cell_angle_beta                 86.50(3)
_cell_angle_gamma                72.57(2)
_cell_formula_units_Z            1
_cell_length_a                   9.024(3)
_cell_length_b                   9.930(3)
_cell_length_c                   12.671(4)
_cell_measurement_reflns_used    5772
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.6609
_cell_measurement_theta_min      2.8732
_cell_volume                     1059.7(6)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.3359
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_laue_measured_fraction_full 0.988
_diffrn_reflns_laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_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            9259
_diffrn_reflns_point_group_measured_fraction_full 0.708
_diffrn_reflns_point_group_measured_fraction_max 0.639
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.723
_diffrn_reflns_theta_min         2.879
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.166
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       block
_exptl_crystal_F_000             410
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.015(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         7036
_refine_ls_number_restraints     302
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0480
_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^)+(0.0918P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1306
_reflns_Friedel_coverage         0.406
_reflns_friedel_fraction_full    0.428
_reflns_friedel_fraction_max     0.369
_reflns_number_gt                5758
_reflns_number_total             7036
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03883a2.cif
_cod_data_source_block           SMe-Zn
_cod_depositor_comments
'Adding full bibliography for 7037244--7037248.cif.'
_cod_database_code               7037248
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.721
_shelx_estimated_absorpt_t_max   0.892
_absolute_configuration_of_chiral_atoms c13(S)
_shelx_res_checksum              99977