Factors controlling the structure of alkylzinc amidinates: on the role of N-substituents
Terlecki, Michał; Justyniak, Iwona; Leszczyński, Michał K.; Bernatowicz, Piotr; Lewiński, Janusz; Dalton Transactions 52 (2023) 2712–2721; doi:10.1039/D2DT03722J

data_7712469
_publ_section_title
;
 Factors controlling the structure of alkylzinc amidinates: on the role of
 N-substituents
;
_journal_issue                   9
_journal_name_full               'Dalton Transactions'
_journal_page_first              2712
_journal_page_last               2721
_journal_paper_doi               10.1039/D2DT03722J
_journal_volume                  52
_journal_year                    2023
_chemical_formula_sum            'C56 H54 N8 Zn3'
_chemical_formula_weight         1035.18
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-11-16 deposited with the CCDC.	2023-02-03 downloaded from the CCDC.
;
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_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7300(2)
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_cell_length_c                   31.6940(7)
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      0.998
_cell_volume                     4900.42(18)
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_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
CrystalMaker (Palmer, D. C. (2014) CrystalMaker Software Ltd, Begbroke, Oxfordshire, England.)
ORTEP III (Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.)
;
_computing_publication_material
;
WinGX: Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.)
;
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '\k-geometry diffractometr'
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            21718
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.419
_diffrn_reflns_theta_min         1.996
_exptl_absorpt_coefficient_mu    1.503
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepak (Otwinowski, Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       plate
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         11110
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0474
_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^)+(0.0283P)^2^+5.7929P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0957
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8048
_reflns_number_total             11110
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03722j2.cif
_cod_data_source_block           shelx_CCDC2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7712469
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_shelx_res_checksum              26261
_shelx_hkl_checksum              67258