Hydrothermal synthesis of an ortho-metallated Co(III) complex anchored by a carboxylate group with a selective oxidation catalytic property.
Zhang, Shi-Yuan; Shi, Wei; Ma, Jian-Gong; Zhang, Yu-Qi; Zhang, Zhen-Jie; Cheng, Peng; Dalton transactions (Cambridge, England : 2003) 42 (2013) 4313–4318; doi:10.1039/c2dt32468g

data_7022365
_publ_section_title
;
 Hydrothermal synthesis of an ortho-metallated Co(III) complex anchored by
 a carboxylate group with a selective oxidation catalytic property.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4313
_journal_page_last               4318
_journal_paper_doi               10.1039/c2dt32468g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C27 H16 Co F4 N5 O6'
_chemical_formula_weight         641.38
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   33.5538(5)
_cell_length_b                   33.5538(5)
_cell_length_c                   15.3505(3)
_cell_measurement_reflns_used    41964
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      2.74
_cell_volume                     14967.1(4)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.910
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41964
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         28.84
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_T_max  0.9885
_exptl_absorpt_correction_T_min  0.9128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrysAlisPro
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needlelike
_exptl_crystal_F_000             5832
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         7922
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0789P)^2^+25.4780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1498
_reflns_number_gt                6320
_reflns_number_total             7922
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32468g.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7022365