Crystalline Fibers of Metal-Peptide Double Ladders
Dani Peri; Jim Ciston; Felipe Gándara; Yingbo Zhao; Omar M. Yaghi; Inorganic Chemistry 52 (2013) 13818–13820; doi:10.1021/ic402435z

data_4337039
_publ_section_title
;
 Crystalline Fibers of Metal-Peptide Double Ladders
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13818
_journal_page_last               13820
_journal_paper_doi               10.1021/ic402435z
_journal_volume                  52
_journal_year                    2013
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C30 H30 Cd N5 O14'
_chemical_formula_sum            'C30 H30 Cd N5 O14'
_chemical_formula_weight         796.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 115.556(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.319(2)
_cell_length_b                   4.8688(5)
_cell_length_c                   20.288(2)
_cell_measurement_temperature    200(2)
_cell_volume                     1632.5(3)
_computing_data_collection       APEXII
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_radiation_monochromator  'Goebel mirror'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1636
_diffrn_reflns_av_sigmaI/netI    0.1397
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20475
_diffrn_reflns_theta_full        66.01
_diffrn_reflns_theta_max         66.01
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    6.044
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_description       needle
_exptl_crystal_F_000             810
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.613
_refine_diff_density_min         -2.444
_refine_diff_density_rms         0.160
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.034(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         5414
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.1285
_refine_ls_R_factor_gt           0.0946
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1214P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2103
_refine_ls_wR_factor_ref         0.2327
_reflns_number_gt                4002
_reflns_number_total             5414
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402435z_si_003.cif
_cod_data_source_block           MODL
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4337039