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_1559791
_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            'C40 H535 Ce5 Mo122 N20 Na2 O616'
_chemical_formula_weight         23607.11
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-05-28 deposited with the CCDC.	2020-12-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   38.1062(17)
_cell_length_b                   38.2685(16)
_cell_length_c                   46.9136(19)
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.7
_cell_measurement_theta_min      2.20
_cell_volume                     68413(5)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0612
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            435271
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.134
_diffrn_reflns_theta_max         24.134
_diffrn_reflns_theta_min         0.687
_diffrn_source                   '1uS Microfocus x-ray'
_exptl_absorpt_coefficient_mu    2.590
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS-2014/5 - Bruker AXS'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.292
_exptl_crystal_density_method    noe
_exptl_crystal_description       block
_exptl_crystal_F_000             45116
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.97
_refine_diff_density_min         -1.60
_refine_diff_density_rms         0.34
_refine_ls_abs_structure_details
;
 Flack x determined using 33212 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.045(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     5740
_refine_ls_number_reflns         108095
_refine_ls_number_restraints     2886
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0766
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1117P)^2^+2472.3499P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1927
_refine_ls_wR_factor_ref         0.2314
_reflns_Friedel_coverage         0.894
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                84826
_reflns_number_total             108095
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc06098d2.cif
_cod_data_source_block           wx8644_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_database_code               1559791
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.782
_shelx_estimated_absorpt_t_max   0.881
_shelx_res_checksum              20092
_shelx_fab_checksum              78872