In situ ligand exchange-mediated 0D/1D transformation of a polyoxovanadate.
Wendt, M.; Polzin, P.; van Leusen, J.; Näther, C; Kögerler, P; Bensch, W.; Dalton transactions (Cambridge, England : 2003) 46 (2017) 1618–1623; doi:10.1039/c6dt04412c

data_7041662
_publ_section_title
;
 In situ ligand exchange-mediated 0D/1D transformation of a
 polyoxovanadate.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1618
_journal_page_last               1623
_journal_paper_doi               10.1039/c6dt04412c
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety
'V15Sb6O42, NiC4H16N4, NiC36H24N6, C12H8N2, C2H8N2, H2O'
_chemical_formula_sum            'C76 H104 N16 Ni3 O62 Sb6 V15'
_chemical_formula_weight         3904.48
_chemical_name_common            '[Ni(phen)3]2{[Ni(en)2]V15Sb6O42(H2O)}x19H2O'
_chemical_name_systematic
;
 '[Ni(C12H8N2)3]2{[Ni(C2N2H8)2]V15Sb6O42(H2O)} x 19H2O'
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-09-13 deposited with the CCDC.
2017-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.117(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.2523(12)
_cell_length_b                   31.159(2)
_cell_length_c                   18.7101(11)
_cell_measurement_reflns_used    65692
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.004
_cell_measurement_theta_min      2.321
_cell_volume                     12381.4(13)
_computing_cell_refinement       'STOE-IPDS Program Package'
_computing_data_collection       'STOE-IPDS Program Package'
_computing_data_reduction        'STOE-IPDS Program Package'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            65694
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.004
_diffrn_reflns_theta_min         2.321
_exptl_absorpt_coefficient_mu    2.898
_exptl_absorpt_correction_T_max  0.7241
_exptl_absorpt_correction_T_min  0.5232
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Shape (STOE & CIE, 2014)'
_exptl_crystal_colour            brown-green
_exptl_crystal_density_diffrn    2.095
_exptl_crystal_description       block
_exptl_crystal_F_000             7612
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.344
_refine_diff_density_min         -1.330
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       0.000276(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         13452
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0612P)^2^+35.0216P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0947
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11790
_reflns_number_total             13452
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04412c2.cif
_cod_data_source_block           neu
_cod_depositor_comments          'Adding full bibliography for 7041662.cif.'
_cod_original_cell_volume        12381.2(14)
_cod_database_code               7041662
_shelxl_version_number           2014-3
_shelx_res_checksum              73785