Leucine zipper motif inspiration: a two-dimensional Leucine Velcro-like array in peptide coordination polymers generates hydrophobicity
Rodríguez-Hemida, Sabina; Evangelio, Emi; Rubio-Martinez, Marta; Imaz, Inhar; Verdaguer, Albert; Juanhuix, Jordi; Maspoch, Daniel; Dalton Trans.  (2017) –; doi:10.1039/C7DT02153D

data_7043890
_publ_section_title
;
 Leucine zipper motif inspiration: a two-dimensional Leucine Velcro-like
 array in peptide coordination polymers generates hydrophobicity
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02153D
_journal_year                    2017
_chemical_absolute_configuration syn
_chemical_formula_sum            'C10 H16 N2 O5 Zn'
_chemical_formula_weight         309.62
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-07-06 deposited with the CCDC.
2017-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.836(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.440(4)
_cell_length_b                   6.0700(10)
_cell_length_c                   19.8000(10)
_cell_measurement_reflns_used    1591
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      1
_cell_volume                     651.5(5)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'MD2M MAATEL'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Diamond (brandenburg, 1996'
_computing_publication_material  'Platon (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_device_type  synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82656
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0869
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4111
_diffrn_reflns_point_group_measured_fraction_full 0.918
_diffrn_reflns_point_group_measured_fraction_max 0.774
_diffrn_reflns_theta_full        29.731
_diffrn_reflns_theta_max         33.693
_diffrn_reflns_theta_min         2.401
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_description       plate
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.609
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.198
_refine_ls_abs_structure_details
;
 Flack x determined using 809 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.030(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2548
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0721
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1187P)^2^+0.6112P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1895
_refine_ls_wR_factor_ref         0.1966
_reflns_Friedel_coverage         0.659
_reflns_Friedel_fraction_full    0.848
_reflns_Friedel_fraction_max     0.677
_reflns_number_gt                2309
_reflns_number_total             2548
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02153d2.cif
_cod_data_source_block           1
_cod_database_code               7043890
_shelxl_version_number           2013-2
_shelx_res_checksum              68795