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_4349154
_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_moiety
'C43 H29 N5 O2 P, 1.62(C H Cl3), 0.62(Br), 0.38(Cl) '
_chemical_formula_sum            'C44.62 H30.62 Br0.62 Cl5.24 N5 O2 P'
_chemical_formula_weight         935.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 102.067(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.106(2)
_cell_length_b                   14.2223(18)
_cell_length_c                   17.709(2)
_cell_measurement_reflns_used    9400
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.
_cell_measurement_theta_min      2.5
_cell_volume                     4213.2(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.1165
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9483
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.549
_diffrn_reflns_theta_min         1.853
_exptl_absorpt_coefficient_mu    1.031
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1900.5
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.152
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         9483
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1711
_refine_ls_R_factor_gt           0.0812
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1286P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2182
_refine_ls_wR_factor_ref         0.2457
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4636
_reflns_number_total             9483
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01989_si_001.cif
_cod_data_source_block           e3714a_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        4213.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4349154
_shelx_estimated_absorpt_t_min   0.934
_shelx_estimated_absorpt_t_max   0.947
_shelxl_version_number           2014/6
_shelx_res_checksum              72604
_shelx_hkl_checksum              37691