#------------------------------------------------------------------------------
#$Date: 2019-11-26 09:43:36 +0200 (Tue, 26 Nov 2019) $
#$Revision: 243174 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/33/4133368.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4133368
loop_
_publ_author_name
'Xuan, Weimin'
'Pow, Robert'
'Watfa, Nancy'
'Zheng, Qi'
'Surman, Andrew J.'
'Long, De-Liang'
'Cronin, Leroy'
_publ_section_title
;
 Stereoselective Assembly of Gigantic Chiral Molybdenum Blue Wheels Using
 Lanthanide Ions and Amino Acids.
;
_journal_issue                   3
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1242
_journal_page_last               1250
_journal_paper_doi               10.1021/jacs.8b09750
_journal_volume                  141
_journal_year                    2019
_chemical_absolute_configuration none
_chemical_formula_sum            'C48 H546 Ce4 Mo132 N24 O643'
_chemical_formula_weight         24975.62
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   35.3331(15)
_cell_length_b                   47.455(2)
_cell_length_c                   20.2692(9)
_cell_measurement_reflns_used    9724
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      2.26
_cell_volume                     33986(3)
_computing_cell_refinement       Apex2
_computing_data_collection       Apex2
_computing_data_reduction        Apex2
_computing_molecular_graphics    Diamond3
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-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       'ω & φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0221
_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       -37
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            566370
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.529
_diffrn_source                   '1uS Microfocus x-ray'
_exptl_absorpt_coefficient_mu    2.723
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6481
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_crystal_colour            'deep blue'
_exptl_crystal_density_diffrn    2.441
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             23844
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.064
_refine_diff_density_min         -2.375
_refine_diff_density_rms         0.205
_refine_ls_abs_structure_details
;
 Flack x determined using 29137 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.019(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3311
_refine_ls_number_reflns         66751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0496P)²+395.3805P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1108
_reflns_Friedel_coverage         0.889
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                64133
_reflns_number_total             66751
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            1-d-wx7673.cif
_cod_data_source_block           wx7673
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4133368
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.772
_shelx_estimated_absorpt_t_max   0.876
