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_7235943
_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_sum            'C64 H96 O8'
_chemical_formula_weight         993.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 93.941(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8462(4)
_cell_length_b                   25.7060(8)
_cell_length_c                   18.2551(13)
_cell_measurement_temperature    150
_cell_volume                     6014.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47235
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.99
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         10607
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0499
_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^)+(0.0681P)^2^+1.6119P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1444
_reflns_number_gt                7673
_reflns_number_total             10607
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra13767e2.cif
_cod_data_source_block           RO
_cod_database_code               7235943