An end-on bis(μ-hydroxido) dimanganese(II,III) azide complex for C-H bond and O-H bond activation reactions.
Jeon, Hyeri; Kim, Jisoo; Kim, Jin; Cho, Kyung-Bin; Hong, Seungwoo; Chemical communications (Cambridge, England) 58 (2022) 4623–4626; doi:10.1039/d2cc01129h

data_7129829
_publ_section_title
;
 An end-on bis(\m-hydroxido) dimanganese(II,III) azide complex for C-H
 bond and O-H bond activation reactions.
;
_journal_issue                   29
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4623
_journal_page_last               4626
_journal_paper_doi               10.1039/d2cc01129h
_journal_volume                  58
_journal_year                    2022
_chemical_formula_moiety         'C32 H42 Mn2 N18 O4'
_chemical_formula_sum            'C32 H42 Mn2 N18 O4'
_chemical_formula_weight         852.71
_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-2016/6
_audit_update_record
;
2021-08-30 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.8018(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.8912(11)
_cell_length_b                   10.4204(11)
_cell_length_c                   16.9841(17)
_cell_measurement_reflns_used    23415
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.032
_cell_measurement_theta_min      1.898
_cell_volume                     1899.4(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23415
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.032
_diffrn_reflns_theta_max         25.032
_diffrn_reflns_theta_min         1.898
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.745
_exptl_transmission_factor_min   0.698
_refine_diff_density_max         1.837
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3343
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0606P)^2^+3.5529P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1240
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2727
_reflns_number_total             3343
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc01129h2.cif
_cod_data_source_block           pre2_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7129828--7129829.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7129829
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.759
_shelx_estimated_absorpt_t_max   0.868
_shelx_res_checksum              79137