Co-existing intermolecular halogen bonding, aryl packing and hydrogen bonding in driving the self-assembly process of Keggin polyoxometalates
Han, Zhangang; Zhao, Yulong; Peng, Jun; Tian, Aixiang; Liu, Qun; Ma, Jianfang; Wang, Enbo; Hu, Ninghai; CrystEngComm 7 (2005) 380–; doi:10.1039/b501922b

data_7238089
_publ_section_title
;
 Co-existing intermolecular halogen bonding, aryl packing and hydrogen
 bonding in driving the self-assembly process of Keggin polyoxometalates
;
_journal_issue                   63
_journal_name_full               CrystEngComm
_journal_page_first              380
_journal_paper_doi               10.1039/b501922b
_journal_volume                  7
_journal_year                    2005
_chemical_formula_sum            'C64 H55 Br4 Mo12 N8 O43 P'
_chemical_formula_weight         3125.92
_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_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.09(3)
_cell_angle_beta                 72.05(3)
_cell_angle_gamma                79.40(3)
_cell_formula_units_Z            1
_cell_length_a                   9.783(2)
_cell_length_b                   14.444(3)
_cell_length_c                   15.724(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.05
_cell_volume                     2077.0(8)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20211
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    3.791
_exptl_absorpt_correction_T_max  0.554
_exptl_absorpt_correction_T_min  0.447
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.498
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1497
_exptl_crystal_size_max          0.283
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.156
_refine_diff_density_max         1.508
_refine_diff_density_min         -2.649
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         9306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1101P)^2^+12.2509P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1774
_refine_ls_wR_factor_ref         0.1966
_reflns_number_gt                6609
_reflns_number_total             9306
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b501922b.txt
_cod_data_source_block           Compound_2
_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/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.

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2077.0(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7238089