Effect of the resorcin[4]arene host on the catalytic epoxidation of a Mn(iii)-based resorcin[4]arene‒metalloporphyrin conjugate
Al-Azemi, Talal F.; Vinodh, Mickey; RSC Advances 5 (2015) 88154–; doi:10.1039/C5RA13767E

data_7235940
_publ_section_title
;
 Effect of the resorcin[4]arene host on the catalytic epoxidation of a
 Mn(iii)-based resorcin[4]arene--metalloporphyrin conjugate
;
_journal_issue                   107
_journal_name_full               'RSC Advances'
_journal_page_first              88154
_journal_paper_doi               10.1039/C5RA13767E
_journal_volume                  5
_journal_year                    2015
_chemical_formula_moiety         'C111 H122 N4 O11'
_chemical_formula_sum            'C111 H122 N4 O11'
_chemical_formula_weight         1688.21
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_update_record
;
2013-09-02 deposited with the CCDC.
2015-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                94.815(18)
_cell_angle_beta                 91.045(16)
_cell_angle_gamma                116.086(14)
_cell_formula_units_Z            2
_cell_length_a                   15.829(11)
_cell_length_b                   16.002(10)
_cell_length_c                   20.195(12)
_cell_measurement_reflns_used    814
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      8.80
_cell_volume                     4569(5)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31464
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platlet
_exptl_crystal_F_000             1808.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.490
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1147
_refine_ls_number_reflns         15475
_refine_ls_number_restraints     98
_refine_ls_R_factor_gt           0.1085
_refine_ls_shift/su_max          0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3493
_reflns_number_gt                7372
_reflns_number_total             15475
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c5ra13767e2.cif
_cod_data_source_block           RCP
_cod_database_code               7235940