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_7227058
_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         '[Fe2Zn3(H2L)6] 4Cl 3H2O'
_chemical_formula_sum            'C96 H72 Cl4 Fe2 N24 O9 Zn3'
_chemical_formula_weight         2155.38
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_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                90
_cell_angle_beta                 104.905(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   26.539(2)
_cell_length_c                   29.040(2)
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_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      24.259
_cell_measurement_theta_min      2.287
_cell_volume                     9658.9(13)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1817
_diffrn_reflns_av_unetI/netI     0.4102
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            49825
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.226
_diffrn_reflns_theta_min         2.814
_exptl_absorpt_coefficient_mu    1.209
_exptl_absorpt_correction_T_max  0.8887
_exptl_absorpt_correction_T_min  0.7132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       block
_exptl_crystal_F_000             4392
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         22222
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_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.3355
_refine_ls_R_factor_gt           0.1192
_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^)+(0.1273P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2639
_refine_ls_wR_factor_ref         0.3849
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5826
_reflns_number_total             22222
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce01708h2.cif
_cod_data_source_block           complex_4
_cod_depositor_comments
'Adding full bibliography for 7227055--7227060.cif.'
_cod_database_code               7227058
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              44325
_shelx_fab_checksum              10257