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_7719147
_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         'C90 H124 Al2 Mg N6 O3, 3.5(C5 H12)'
_chemical_formula_sum            'C107.5 H166 Al2 Mg N6 O3'
_chemical_formula_weight         1668.72
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                91.397(4)
_cell_angle_beta                 95.832(3)
_cell_angle_gamma                102.381(5)
_cell_formula_units_Z            4
_cell_length_a                   12.3932(6)
_cell_length_b                   23.4188(15)
_cell_length_c                   37.5929(11)
_cell_measurement_reflns_used    3733
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      64.4080
_cell_measurement_theta_min      3.7580
_cell_volume                     10589.9(9)
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2023)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.4115
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1885
_diffrn_reflns_av_unetI/netI     0.2762
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            61282
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.016
_diffrn_reflns_theta_min         3.550
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.916
_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    1.047
_exptl_crystal_description       'platy shards'
_exptl_crystal_F_000             3660
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.024
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.000105(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   0.864
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1912
_refine_ls_number_reflns         40295
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.864
_refine_ls_R_factor_all          0.2620
_refine_ls_R_factor_gt           0.0799
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0493P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.2466
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9186
_reflns_number_total             40295
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01351h3.cif
_cod_data_source_block           4b
_cod_depositor_comments
'Adding full bibliography for 7719144--7719147.cif.'
_cod_original_cell_volume        10589.8(10)
_cod_original_formula_sum        'C107.50 H166 Al2 Mg N6 O3'
_cod_database_code               7719147
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              66171
_shelx_hkl_checksum              84456
_shelx_fab_checksum              64493