#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:58:56 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268619 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/14/1561476.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_1561476
loop_
_publ_author_name
'Guo, Ji'
'Chang, Qing'
'Liu, Zhiwei'
'Wang, Yangming'
'Liu, Chuanhong'
'Wang, Mou'
'Huang, Danmeng'
'Chen, Guanying'
'Zhao, Hongmei'
'Wang, Wei'
'Fang, Xikui'
_publ_section_title
;
 How to not build a cage: endohedral functionalization of
 polyoxometalate-based metal-organic polyhedra.
;
_journal_issue                   21
_journal_name_full               'Chemical science'
_journal_page_first              7361
_journal_page_last               7368
_journal_paper_doi               10.1039/d1sc01243f
_journal_volume                  12
_journal_year                    2021
_chemical_formula_sum            'C156 H297 N11 O106 P4 S0 V24'
_chemical_formula_weight         5369.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-01-07 deposited with the CCDC.	2021-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.890(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.776(3)
_cell_length_b                   32.560(3)
_cell_length_c                   36.610(3)
_cell_measurement_reflns_used    9837
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.83
_cell_measurement_theta_min      2.24
_cell_volume                     31844(5)
_computing_cell_refinement       'Bruker APEX3'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'ImuS 3.0'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1035
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            496865
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        23.351
_diffrn_reflns_theta_max         23.351
_diffrn_reflns_theta_min         1.963
_diffrn_source                   'ImuS 3.0'
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_T_max  0.8491
_exptl_absorpt_correction_T_min  0.7623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS, 2006/1'
_exptl_crystal_colour            greenish
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             11080
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.984
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2271
_refine_ls_number_reflns         46725
_refine_ls_number_restraints     409
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0721
_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/[σ²(Fo²)+(0.1025P)²+67.5712P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2000
_refine_ls_wR_factor_ref         0.2115
_reflns_Friedel_coverage         0.000
_reflns_number_gt                35545
_reflns_number_total             46725
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc01243f3.cif
_cod_data_source_block           gj_a_sq
_cod_depositor_comments
'Adding full bibliography for 1561473--1561476.cif.'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               1561476
_shelx_shelxl_version_number     2018/3
_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   0.876
_shelx_estimated_absorpt_t_max   0.895
