Unusual conformational preference of an aromatic secondary urea: solvent-dependent open-closed conformational switching of N,N'-bis(porphyrinyl)urea
Mio Matsumura; Aya Tanatani; Isao Azumaya; Hyuma Masu; Daisuke Hashizume; Hiroyuki Kagechika; Atsuya Muranaka; Masanobu Uchiyama; Chem.Commun. 49 (2013) 2290–; doi:10.1039/c2cc37583d

data_7108941
_publ_section_title
;
 Unusual conformational preference of an aromatic secondary urea:
 solvent-dependent open-closed conformational switching of
 N,N'-bis(porphyrinyl)urea
;
_journal_name_full               Chem.Commun.
_journal_page_first              2290
_journal_paper_doi               10.1039/c2cc37583d
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C73 H88 N10 Ni2 O'
_chemical_formula_sum            'C73 H88 N10 Ni2 O'
_chemical_formula_weight         1238.95
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 100.1173(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.4464(3)
_cell_length_b                   17.6777(2)
_cell_length_c                   25.0277(2)
_cell_measurement_reflns_used    345091
_cell_measurement_temperature    90
_cell_measurement_theta_max      30.12
_cell_measurement_theta_min      1.15
_cell_volume                     12825.5(2)
_computing_cell_refinement       HKL2000
_computing_data_collection       CrystalClear
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'ORTEP-3 for Windows'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku AFC-8 with Saturn70 CCD'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            339391
_diffrn_reflns_theta_full        30.12
_diffrn_reflns_theta_max         30.12
_diffrn_reflns_theta_min         1.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5280
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.151
_refine_diff_density_min         -1.395
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1682
_refine_ls_number_reflns         37687
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0682P)^2^+5.2165P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1393
_reflns_number_gt                26416
_reflns_number_total             37687
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2cc37583d.txt
_cod_data_source_block           MM2-186-1-THF
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7108941