Homocoupling of C<sub>1</sub> building blocks by a heterometallic Mg-Al complex.
Yang, Wenbang; White, Andrew J. P.; Crimmin, Mark R.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 11828–11832; doi:10.1039/d5dt01351h

data_7719145
_publ_section_title
;
 Homocoupling of C<sub>1</sub> building blocks by a heterometallic Mg-Al
 complex.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11828
_journal_page_last               11832
_journal_paper_doi               10.1039/d5dt01351h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C112 H150 Al2 Mg2 N8 O4, C7 H8'
_chemical_formula_sum            'C119 H158 Al2 Mg2 N8 O4'
_chemical_formula_weight         1867.10
_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   mixed
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-05-27 deposited with the CCDC.	2025-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.5770(15)
_cell_angle_gamma                90
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_cell_length_b                   14.5773(3)
_cell_length_c                   27.1832(5)
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_cell_measurement_theta_min      4.3550
_cell_volume                     5567.56(17)
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
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_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
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_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.4115
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_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.985
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_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18401
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_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.739
_diffrn_reflns_theta_min         3.454
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
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) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2020
_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         10658
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0511
_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^)+(0.0573P)^2^+1.8443P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1410
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8094
_reflns_number_total             10658
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01351h3.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7719144--7719147.cif.'
_cod_original_cell_volume        5567.53(18)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7719145
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              43451
_shelx_hkl_checksum              62967