Trinuclear Mn<sup>2+</sup>/Zn<sup>2+</sup> based microporous coordination polymers as efficient catalysts for ipso-hydroxylation of boronic acids.
Bora, Sanchay J.; Paul, Rima; Dutta, Anurag; Goswami, Shyam; Guha, Ankur K.; Thakur, Ashim J.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 5454–5462; doi:10.1039/d0dt00794c

data_7703979
_publ_section_title
;
 Trinuclear Mn<sup>2+</sup>/Zn<sup>2+</sup> based microporous coordination
 polymers as efficient catalysts for ipso-hydroxylation of boronic acids.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5454
_journal_page_last               5462
_journal_paper_doi               10.1039/d0dt00794c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C52 H32 Mn3 N2 O12, 2(C3 H7 N O)'
_chemical_formula_sum            'C58 H46 Mn3 N4 O14'
_chemical_formula_weight         1187.81
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-03-01 deposited with the CCDC.	2020-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5419(9)
_cell_length_b                   25.0959(17)
_cell_length_c                   18.1368(12)
_cell_measurement_reflns_used    28622
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.248
_cell_measurement_theta_min      1.618
_cell_volume                     6618.9(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28622
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_min         1.618
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_description       block
_exptl_crystal_F_000             2436
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.002
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       0.0060(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         5957
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0826
_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^)+(0.1745P)^2^+13.7154P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2459
_refine_ls_wR_factor_ref         0.2731
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4304
_reflns_number_total             5957
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00794c2.cif
_cod_data_source_block           MnCP
_cod_depositor_comments
'Adding full bibliography for 7703979--7703980.cif.'
_cod_database_code               7703979
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              85244