A cyclic tetranuclear cuboid type copper(ii) complex doubly supported by cyclohexane-1,4-dicarboxylate: molecular and supramolecular structure and cyclohexane oxidation activity
Hazra, Susanta; Mukherjee, Sanghamitra; Guedes da Silva, M. Fátima C.; Pombeiro, Armando J. L.; RSC Adv. 4 (2014) 48449–; doi:10.1039/C4RA06986B

data_7218383
_publ_section_title
;
 A cyclic tetranuclear cuboid type copper(ii) complex doubly supported by
 cyclohexane-1,4-dicarboxylate: molecular and supramolecular structure and
 cyclohexane oxidation activity
;
_journal_issue                   89
_journal_name_full               'RSC Adv.'
_journal_page_first              48449
_journal_paper_doi               10.1039/C4RA06986B
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C64 H56 Cu4 N8 O20 S4, 2(H2 O)'
_chemical_formula_sum            'C64 H60 Cu4 N8 O22 S4'
_chemical_formula_weight         1675.60
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.704(3)
_cell_angle_beta                 95.764(2)
_cell_angle_gamma                95.945(3)
_cell_formula_units_Z            1
_cell_length_a                   8.6702(6)
_cell_length_b                   14.5121(10)
_cell_length_c                   15.1558(11)
_cell_measurement_reflns_used    3031
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      25.22
_cell_measurement_theta_min      2.39
_cell_volume                     1715.4(2)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II PHOTON 100 detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_sigmaI/netI    0.0870
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22514
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    1.428
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.374
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.092
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.860
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         6991
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.859
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0620P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1133
_reflns_number_gt                4152
_reflns_number_total             6991
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra06986b2.cif
_cod_data_source_block           1
_cod_database_code               7218383