Assembly of co-bimb-polyoxotungstate hybrids: from 1D chain to 3D framework influenced by the charge of Keggin anions
Yu, Tingting; Wang, Kun; Ma, Huiyuan; Pang, Haijun; Li, Shaobin; RSC Adv. 4 (2014) 2235–; doi:10.1039/C3RA45456H

data_7239384
_publ_section_title
;
 Assembly of co-bimb-polyoxotungstate hybrids: from 1D chain to 3D
 framework influenced by the charge of Keggin anions
;
_journal_issue                   5
_journal_name_full               'RSC Adv.'
_journal_page_first              2235
_journal_paper_doi               10.1039/C3RA45456H
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C48 H48 Co2 N16 O44 Si W12'
_chemical_formula_sum            'C48 H48 Co2 N16 O44 Si W12'
_chemical_formula_weight         3905.14
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                62.968(4)
_cell_angle_beta                 89.294(5)
_cell_angle_gamma                70.227(4)
_cell_formula_units_Z            1
_cell_length_a                   12.401(5)
_cell_length_b                   13.345(5)
_cell_length_c                   13.370(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1828.1(12)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.963
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0760
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14930
_diffrn_reflns_point_group_measured_fraction_full 0.726
_diffrn_reflns_point_group_measured_fraction_max 0.682
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.335
_diffrn_reflns_theta_min         2.254
_exptl_absorpt_coefficient_mu    19.356
_exptl_absorpt_correction_T_max  0.014
_exptl_absorpt_correction_T_min  0.006
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1748.0
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         5.845
_refine_diff_density_min         -6.812
_refine_diff_density_rms         0.451
_refine_ls_abs_structure_details
;
 Flack x determined using 3397 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.495(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1103
_refine_ls_number_reflns         18274
_refine_ls_number_restraints     123
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0780P)^2^+21.3801P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1361
_reflns_Friedel_coverage         0.417
_reflns_Friedel_fraction_full    0.463
_reflns_Friedel_fraction_max     0.401
_reflns_number_gt                11969
_reflns_number_total             18274
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3ra45456h.txt
_cod_data_source_block           wk
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               7239384
_shelxl_version_number           2013-2
_shelx_res_checksum              32269
_shelx_hkl_checksum              32604