Metal-responsive activation of C‒O and C‒C bonds of an aromatic vicinal diol in hydrothermal conditions: synthesis, structure, mechanism and magnetic properties
Feng, S. S.; Zheng, J. F.; Lu, L. P.; Lu, H. G.; Gao, Z. Q.; Dong, Y. H.; CrystEngComm 18 (2016) 9077–; doi:10.1039/C6CE01708H

data_7227059
_publ_section_title
;
 Metal-responsive activation of C--O and C--C bonds of an aromatic vicinal
 diol in hydrothermal conditions: synthesis, structure, mechanism and
 magnetic properties
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              9077
_journal_paper_doi               10.1039/C6CE01708H
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         '[(C7H6N2)4CuBr] 2H3O (C9H11N2) Cl 3Br'
_chemical_formula_sum            'C37 H41 Br4 Cl Cu N10 O2'
_chemical_formula_weight         1076.43
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-03 deposited with the CCDC.
2016-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                72.806(6)
_cell_angle_beta                 87.022(6)
_cell_angle_gamma                72.711(6)
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_cell_length_b                   14.3055(15)
_cell_length_c                   18.0914(19)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.579
_cell_measurement_theta_min      2.453
_cell_volume                     2592.6(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  CCD
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_diffrn_reflns_av_R_equivalents  0.1411
_diffrn_reflns_av_unetI/netI     0.2250
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.951
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_diffrn_reflns_theta_max         26.426
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_exptl_absorpt_coefficient_mu    3.593
_exptl_absorpt_correction_T_max  0.7873
_exptl_absorpt_correction_T_min  0.7155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
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_exptl_crystal_F_000             1070
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1511P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2536
_refine_ls_wR_factor_ref         0.3193
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3880
_reflns_number_total             10138
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce01708h2.cif
_cod_data_source_block           '_complex_6'
_cod_depositor_comments
'Adding full bibliography for 7227055--7227060.cif.'
_cod_database_code               7227059
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              5090
_shelx_fab_checksum              2521