Phosphorus(V) Porphyrin-Based Molecular Turnstiles.
Meshkov, Ivan N.; Bulach, Véronique; Gorbunova, Yulia G.; Kyritsakas, Nathalie; Grigoriev, Mikhail S.; Tsivadze, Aslan Yu; Hosseini, Mir Wais; Inorganic chemistry 55 (2016) 10774–10782; doi:10.1021/acs.inorgchem.6b01989

data_4349155
_publ_section_title
;
 Phosphorus(V) Porphyrin-Based Molecular Turnstiles.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10774
_journal_page_last               10782
_journal_paper_doi               10.1021/acs.inorgchem.6b01989
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C56 H38 Br0.5 Cl3.5 N5 O4 P'
_chemical_formula_weight         1039.91
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                76.446(4)
_cell_angle_beta                 80.822(4)
_cell_angle_gamma                78.554(4)
_cell_formula_units_Z            2
_cell_length_a                   11.2720(6)
_cell_length_b                   11.8839(8)
_cell_length_c                   18.7479(11)
_cell_measurement_reflns_used    1852
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.14
_cell_measurement_theta_min      2.85
_cell_volume                     2376.0(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1998)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
'Bruker KAPPA APEX II area-detector diffractometer'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_av_unetI/netI     0.1390
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16695
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         4.110
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       plate
_exptl_crystal_F_000             1066
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.642
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         8268
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1557
_refine_ls_R_factor_gt           0.0765
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1090P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1791
_refine_ls_wR_factor_ref         0.2170
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4430
_reflns_number_total             8268
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01989_si_002.cif
_cod_data_source_block           RMI224
_cod_original_formula_sum        'C56 H38 Br0.50 Cl3.50 N5 O4 P'
_cod_database_code               4349155
_shelx_estimated_absorpt_t_min   0.759
_shelx_estimated_absorpt_t_max   0.986
_shelxl_version_number           2014-3
_shelx_res_checksum              39239
_shelx_hkl_checksum              14942