A rare polyniobotungstate-based framework and its structural transformation in a single-crystal-to-single-crystal process induced by iodide ions
Jin, Lu; Li, Xin-Xiong; Zhao, Dan; Li, Hao-Hong; Zheng, Shou-Tian; CrystEngComm 18 (2016) 1705–; doi:10.1039/C5CE02443A

data_7224112
_publ_section_title
;
 A rare polyniobotungstate-based framework and its structural
 transformation in a single-crystal-to-single-crystal process induced by
 iodide ions
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1705
_journal_paper_doi               10.1039/C5CE02443A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         {[Cu(en)2(H2O)]2[Nb3W3O19][Cu]2}?OH
_chemical_formula_sum            'C8 H37 Cu4 N8 Na0 Nb3 O22 W3'
_chemical_formula_weight         1681.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-30 deposited with the CCDC.
2016-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.2042(13)
_cell_length_b                   14.7102(17)
_cell_length_c                   9.5638(11)
_cell_measurement_reflns_used    5033
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.556
_cell_measurement_theta_min      2.540
_cell_volume                     1576.3(3)
_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  'mercury CCD'
_diffrn_measurement_method       dtprofit.ref
_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  0.0149
_diffrn_reflns_av_sigmaI/netI    0.0146
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5807
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    14.680
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6458
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    3.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.686
_refine_diff_density_min         -2.907
_refine_diff_density_rms         0.460
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.357
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1477
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.349
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+119.2780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1525
_reflns_number_gt                1470
_reflns_number_total             1477
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce02443a2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 7224112.cif.
;
_cod_original_sg_symbol_H-M      Pnnm
_cod_database_code               7224112