Peptide sequence mediated self-assembly of molybdenum blue nanowheel superstructures.
She, Shan; Xuan, Weimin; Bell, Nicola L.; Pow, Robert; Ribo, Eduard Garrido; Sinclair, Zoe; Long, De-Liang; Cronin, Leroy; Chemical science 12 (2020) 2427–2432; doi:10.1039/d0sc06098d

data_1559789
_publ_section_title
;
 Peptide sequence mediated self-assembly of molybdenum blue nanowheel
 superstructures.
;
_journal_issue                   7
_journal_name_full               'Chemical science'
_journal_page_first              2427
_journal_page_last               2432
_journal_paper_doi               10.1039/d0sc06098d
_journal_volume                  12
_journal_year                    2020
_chemical_formula_sum            'C48 H535 Ce4 Mo126 N24 Na3 O626'
_chemical_formula_weight         24185.86
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc26jm6l
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-10-31 deposited with the CCDC.	2020-12-14 downloaded from the CCDC.
;
_cell_angle_alpha                104.665(6)
_cell_angle_beta                 98.814(6)
_cell_angle_gamma                104.742(6)
_cell_formula_units_Z            2
_cell_length_a                   32.444(3)
_cell_length_b                   32.749(4)
_cell_length_c                   35.233(4)
_cell_measurement_reflns_used    9161
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.3
_cell_measurement_theta_min      2.22
_cell_volume                     34063(7)
_computing_cell_refinement       Apex2
_computing_data_collection       Apex2
_computing_data_reduction        Apex2
_computing_molecular_graphics    Diamond3
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker Apex II Quasar'
_diffrn_measurement_method       '\w & \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0995
_diffrn_reflns_av_unetI/netI     0.1001
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            370145
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        23.630
_diffrn_reflns_theta_max         23.630
_diffrn_reflns_theta_min         0.614
_diffrn_source                   '1uS Microfocus x-ray'
_exptl_absorpt_coefficient_mu    2.610
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS-2014/5 - Bruker AXS'
_exptl_crystal_colour            'deep blue'
_exptl_crystal_density_diffrn    2.358
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             23112
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         3.29
_refine_diff_density_min         -2.61
_refine_diff_density_rms         0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     6216
_refine_ls_number_reflns         99546
_refine_ls_number_restraints     261
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1479
_refine_ls_R_factor_gt           0.0887
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1081P)^2^+2022.3053P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2247
_refine_ls_wR_factor_ref         0.2931
_reflns_Friedel_coverage         0.000
_reflns_number_gt                61723
_reflns_number_total             99546
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc06098d2.cif
_cod_data_source_block           wx12853_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'direct methods' was
changed to 'direct'.

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1559786--1559791.cif.

 Adding full bibliography for 1559786--1559791.cif.
;
_cod_original_cell_volume        34063(6)
_cod_database_code               1559789
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.780
_shelx_estimated_absorpt_t_max   0.881
_shelx_res_checksum              6640
_shelx_fab_checksum              71628