POM-based metal organic frameworks with a woven fabric structure for lithium storage
Li, Meng-Ting; Sun, Jing-Wen; Yi-Fei-Liu,; Niu, Mei-Hui; Zou, Han-Yu; Sun, Da-Qiang; Yu, Yang; CrystEngComm 24 (2022) 1279–1284; doi:10.1039/D1CE01538A

data_7244123
_publ_section_title
;
 POM-based metal organic frameworks with a woven fabric structure for
 lithium storage
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1279
_journal_page_last               1284
_journal_paper_doi               10.1039/D1CE01538A
_journal_volume                  24
_journal_year                    2022
_chemical_formula_moiety         'C24 H12 Cu2 Mo12 N12 O44 P'
_chemical_formula_sum            'C24 H12 Cu2 Mo12 N12 O44 P'
_chemical_formula_weight         2481.81
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2021-11-12 deposited with the CCDC.	2022-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                79.302(5)
_cell_angle_beta                 84.606(5)
_cell_angle_gamma                68.048(5)
_cell_formula_units_Z            1
_cell_length_a                   11.260(5)
_cell_length_b                   11.656(5)
_cell_length_c                   12.787(5)
_cell_measurement_reflns_used    1400
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      44.864
_cell_measurement_theta_min      4.569
_cell_volume                     1529.0(11)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0726
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7451
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    3.186
_exptl_absorpt_correction_T_max  0.451
_exptl_absorpt_correction_T_min  0.363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   adabs(Sheldrick,1996)
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1169.0
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.551
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.272
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         5388
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1479
_refine_ls_R_factor_gt           0.0824
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1711P)^2^+7.0309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2423
_refine_ls_wR_factor_ref         0.2982
_reflns_number_gt                2831
_reflns_number_total             5388
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            d1ce01538a2.cif
_cod_data_source_block           55
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

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

 Adding full bibliography for 7244123.cif.
;
_cod_original_cell_volume        1528.960
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7244123