Zinc‒ and palladium‒porphyrin based turnstiles
Lang, Thomas; Graf, Ernest; Kyritsakas, Nathalie; Hosseini, Mir Wais; New Journal of Chemistry 37 (2013) 112–; doi:10.1039/c2nj40657h

data_7052995
_publ_section_title
;
 Zinc-- and palladium--porphyrin based turnstiles
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              112
_journal_paper_doi               10.1039/c2nj40657h
_journal_volume                  37
_journal_year                    2013
_chemical_formula_moiety         '2(C69 H63 N7 O10 Pd), 2(C5 H12), 3(H2 O)'
_chemical_formula_sum            'C148 H156 N14 O23 Pd2'
_chemical_formula_weight         2711.67
_chemical_name_systematic
;

?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                63.953(3)
_cell_angle_beta                 84.648(3)
_cell_angle_gamma                64.883(3)
_cell_formula_units_Z            1
_cell_length_a                   14.8196(12)
_cell_length_b                   17.1292(15)
_cell_length_c                   17.1532(17)
_cell_measurement_reflns_used    7380
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.98
_cell_measurement_theta_min      2.36
_cell_volume                     3518.9(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12750
_diffrn_reflns_theta_full        24.80
_diffrn_reflns_theta_max         24.800
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.328
_exptl_absorpt_correction_T_max  0.9838
_exptl_absorpt_correction_T_min  0.9711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1418
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.697
_refine_diff_density_min         -2.129
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.416
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         6654
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.219
_refine_ls_R_factor_all          0.1510
_refine_ls_R_factor_gt           0.1132
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc 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_gt          0.2997
_refine_ls_wR_factor_ref         0.3255
_reflns_number_gt                5276
_reflns_number_total             11654
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nj40657h.txt
_cod_data_source_block           e1852a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3518.9(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052995