Bis-Resorcin[4]arene-Bridged Porphyrin Conjugates: Synthesis, Fluorescence and Binding studies
Al-Azemi, Talal F; Vinodh, Mickey; Alipour, Fatemeh H.; RSC Adv.  (2016) –; doi:10.1039/C6RA13963A

data_7226191
_publ_section_title
;
 Bis-Resorcin[4]arene-Bridged Porphyrin Conjugates: Synthesis,
 Fluorescence and Binding studies
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA13963A
_journal_year                    2016
_chemical_formula_moiety         'C64 H95 Br O8'
_chemical_formula_sum            'C64 H95 Br O8'
_chemical_formula_weight         1072.35
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2016-05-23 deposited with the CCDC.
2016-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.004(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.9612(8)
_cell_length_b                   25.9173(16)
_cell_length_c                   18.2147(12)
_cell_measurement_reflns_used    17072
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      3.00
_cell_volume                     6103.7(7)
_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    'Il Milione (Burla, et al., 2007)'
_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 II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            48962
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2312.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.720
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     744
_refine_ls_number_reflns         11022
_refine_ls_number_restraints     730
_refine_ls_R_factor_gt           0.0795
_refine_ls_shift/su_max          0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1705P)^2^+1.9826P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2801
_reflns_number_gt                7239
_reflns_number_total             11026
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c6ra13963a2.cif
_cod_data_source_block           Rmethoxy_Br1
_cod_database_code               7226191