The factors affecting the assembly of Keggin‒metal‒bimb systems: charge/polarity of Keggin polyanions and coordination modes of metal cations
Zhao, Chunyan; Li, Shaobin; Ma, Huiyuan; Zhang, Chunjing; Pang, Haijun; Yu, Yan; Zhang, Zhuanfang; CrystEngComm 18 (2016) 6233–; doi:10.1039/C6CE00880A

data_7225724
_publ_section_title
;
 The factors affecting the assembly of Keggin--metal--bimb systems:
 charge/polarity of Keggin polyanions and coordination modes of metal
 cations
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              6233
_journal_paper_doi               10.1039/C6CE00880A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C36 H34 B Cu N12 O42 W12'
_chemical_formula_weight         3587.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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
;
2016-04-15 deposited with the CCDC.
2016-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                96.4550(10)
_cell_angle_beta                 113.4620(10)
_cell_angle_gamma                104.4270(10)
_cell_formula_units_Z            1
_cell_length_a                   11.2301(6)
_cell_length_b                   12.9434(7)
_cell_length_c                   13.2453(8)
_cell_measurement_reflns_used    3573
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.22
_cell_volume                     1661.18(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12240
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    21.091
_exptl_absorpt_correction_T_max  0.003
_exptl_absorpt_correction_T_min  0.001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_refine_diff_density_max         5.550
_refine_diff_density_min         -2.500
_refine_diff_density_rms         0.396
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         8158
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0662
_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^)+(0.0419P)^2^+84.9558P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1525
_reflns_number_gt                6691
_reflns_number_total             8248
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00880a2.cif
_cod_data_source_block           compound_5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7225720--7225725.cif.
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7225724