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_7215425
_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         'C21 H30 N6 O4, 2(C4 H8 O)'
_chemical_formula_sum            'C29 H46 N6 O6'
_chemical_formula_weight         574.72
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.26(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.579(2)
_cell_length_b                   19.247(4)
_cell_length_c                   30.125(6)
_cell_measurement_reflns_used    9220
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.912
_cell_measurement_theta_min      1.720
_cell_volume                     6117(2)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2518
_diffrn_reflns_av_sigmaI/netI    0.2304
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            36831
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9912
_exptl_absorpt_correction_T_min  0.9826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         10687
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.2043
_refine_ls_R_factor_gt           0.0997
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0438P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1681
_refine_ls_wR_factor_ref         0.1999
_reflns_number_gt                5156
_reflns_number_total             10687
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05542a.txt
_cod_data_source_block           r80111e
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7215425