Magnesium bis(amidinate) and bis(guanidinate) complexes: impact of the ligand backbone and bridging groups on the coordination behaviour.
Rösch, Andreas; Schreiner, Simon H. F.; Schüler, Philipp; Görls, Helmar; Kretschmer, Robert; Dalton transactions (Cambridge, England : 2003) 49 (2020) 13072–13082; doi:10.1039/d0dt01923b

data_7705424
_publ_section_title
;
 Magnesium bis(amidinate) and bis(guanidinate) complexes: impact of the
 ligand backbone and bridging groups on the coordination behaviour.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13072
_journal_page_last               13082
_journal_paper_doi               10.1039/d0dt01923b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C52 H68 Mg2 N12'
_chemical_formula_sum            'C52 H68 Mg2 N12'
_chemical_formula_weight         909.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-05-03 deposited with the CCDC.	2020-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.157(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.8229(2)
_cell_length_b                   10.7632(2)
_cell_length_c                   23.2089(4)
_cell_measurement_reflns_used    15403
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      65.992
_cell_measurement_theta_min      3.839
_cell_volume                     2434.66(8)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
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_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            15403
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        65.992
_diffrn_reflns_theta_max         65.992
_diffrn_reflns_theta_min         3.839
_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.161
_refine_diff_density_max         0.619
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_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         4242
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0463P)^2^+1.1758P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.0978
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3831
_reflns_number_total             4242
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01923b2.cif
_cod_data_source_block           FO7072_5f
_cod_depositor_comments
'Adding full bibliography for 7705422--7705428.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7705424
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.818
_shelx_estimated_absorpt_t_max   0.879
_shelx_res_checksum              39706