Magnesium-stabilised transition metal formyl complexes: structures, bonding, and ethenediolate formation.
Parr, Joseph M.; White, Andrew J. P.; Crimmin, Mark R.; Chemical science 13 (2022) 6592–6598; doi:10.1039/d2sc02063g

data_1566982
_publ_section_title
;
 Magnesium-stabilised transition metal formyl complexes: structures,
 bonding, and ethenediolate formation.
;
_journal_issue                   22
_journal_name_full               'Chemical science'
_journal_page_first              6592
_journal_page_last               6598
_journal_paper_doi               10.1039/d2sc02063g
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C92 H126 Cr Mg3 N6 O5, 2(C6 H14)'
_chemical_formula_sum            'C104 H154 Cr Mg3 N6 O5'
_chemical_formula_weight         1693.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-10-15 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.4115(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.4330(2)
_cell_length_b                   17.40489(18)
_cell_length_c                   30.8931(4)
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_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.1110
_cell_measurement_theta_min      3.5850
_cell_volume                     10383.6(2)
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_collection       'CrysAlisPro, Rigaku OD'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.4115
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.954
_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  0.0445
_diffrn_reflns_av_unetI/netI     0.0705
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            34761
_diffrn_reflns_point_group_measured_fraction_full 0.987
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_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.465
_diffrn_reflns_theta_min         3.472
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.469
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.774
_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            Orange
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_description       'blocky needles'
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1148
_refine_ls_number_reflns         19933
_refine_ls_number_restraints     176
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0570
_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^)+(0.0748P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1667
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13294
_reflns_number_total             19933
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           4a
_cod_depositor_comments
'Adding full bibliography for 1566978--1566986.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1566982
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              39506
_shelx_hkl_checksum              70405