Self-complementary hydrogen-bonded duplexes and helices based on bis(pyrrolyl)carbohydrazide derivatives
Hu, Dehui; Yang, Zhipei; Zhang, Guoqi; Liu, Min; Xiang, Junfeng; Liang, Tongling; Ma, Jinshi; Yang, Guoqiang; CrystEngComm 13 (2011) 6021–; doi:10.1039/c1ce05542a

data_7215424
_publ_section_title
;
 Self-complementary hydrogen-bonded duplexes and helices based on
 bis(pyrrolyl)carbohydrazide derivatives
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              6021
_journal_paper_doi               10.1039/c1ce05542a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C23 H34 N6 O4, 0.25(O)'
_chemical_formula_sum            'C23 H34 N6 O4.25'
_chemical_formula_weight         462.56
_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
_audit_update_record
;
2011-06-29 # Formatted by publCIF
;
_cell_angle_alpha                75.307(4)
_cell_angle_beta                 71.083(5)
_cell_angle_gamma                78.421(5)
_cell_formula_units_Z            4
_cell_length_a                   12.094(4)
_cell_length_b                   12.534(4)
_cell_length_c                   18.268(6)
_cell_measurement_reflns_used    1865
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.94
_cell_measurement_theta_min      2.16
_cell_volume                     2512.6(14)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0825
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13721
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.795793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         8760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1360
_refine_ls_R_factor_gt           0.0725
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0868P)^2^+2.4884P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1998
_refine_ls_wR_factor_ref         0.2306
_reflns_number_gt                4682
_reflns_number_total             8760
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05542a.txt
_cod_data_source_block           60909b
_cod_original_cell_volume        2512.6(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7215424