Influence of Hydrogen Bonding on the Assembly of Six-Membered Vanadium Borophosphate Cluster Anions: Synthesis and Structures of (NH~4~)~2~(C~2~H~10~N~2~)~6~[Sr(H~2~O)~5~]~2~[V~2~P~2~BO~12~ ]~6~10H~2~O, (NH~4~)~2~(C~3~H~12~N~2~)~6~[Sr(H~2~O)~4~]~2~ [V~2~P~2~BO~12~]~6~17H~2~O, (NH~4~)~3~(C~2~H~10~N~2~)~4.5~ [Sr(H~2~O)~5~]~2~[Sr(H~2~O)~4~][V~2~P~2~BO~12~]~6~10H~2~O
Junghwan Do; Ranko P. Bontchev; Allan J. Jacobson; Inorganic Chemistry 39 (2000) 4305–4310; doi:10.1021/ic000435n

data_4321368
_publ_contact_author_email       ajjacob@uh.edu
_publ_contact_author_fax         '713 743 2787'
_publ_contact_author_phone       '713 743 2785'
_publ_section_title
;
 Influence of Hydrogen Bonding on the Assembly of Six-Membered Vanadium
 Borophosphate Cluster Anions: Synthesis and Structures of
 (NH~4~)~2~(C~2~H~10~N~2~)~6~[Sr(H~2~O)~5~]~2~[V~2~P~2~BO~12~ ]~6~10H~2~O,
 (NH~4~)~2~(C~3~H~12~N~2~)~6~[Sr(H~2~O)~4~]~2~ [V~2~P~2~BO~12~]~6~17H~2~O,
 (NH~4~)~3~(C~2~H~10~N~2~)~4.5~
 [Sr(H~2~O)~5~]~2~[Sr(H~2~O)~4~][V~2~P~2~BO~12~]~6~10H~2~O
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4305
_journal_page_last               4310
_journal_paper_doi               10.1021/ic000435n
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety
;
 '(H4 N 1+)3 (C4 H14 N2 2+)4.5, Sr3 (H2 O)14 V12 B6 P12 O72 12-, 10(H2 O)'
;
_chemical_formula_structural
;
 '(N H4)3 (C4 H14 N2)4.5 ((Sr (H2 O)5)2 (Sr (H2 O)4) V12 B6 P12 O72) (H2 O)10'
;
_chemical_formula_sum            'C18 H123 B6 N12 O96 P12 Sr3 V12'
_chemical_formula_weight         3354.91
_chemical_name_systematic
; 
 Ammoniumdiprotonated1,4-diaminobutanebis(pentaaquostrontium)tetraaquo
 strontiumdodecavanadyl(IV)hexaborododecaphosphate decahydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 121.2590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            24
_cell_length_a                   39.364(2)
_cell_length_b                   14.0924(7)
_cell_length_c                   25.3424(13)
_cell_measurement_temperature    223(2)
_cell_volume                     12017.4(11)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    DIAMOND
_computing_publication_material  'MS-DOS 6.22 EDITOR'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_method       'Siemens SMART CCD diffractometer'
_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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26280
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.57
_diffrn_standards_interval_count none
_exptl_absorpt_coefficient_mu    2.480
_exptl_absorpt_correction_type   'Sadabs(Sheldrick, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             6225
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.767
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.063
_refine_ls_goodness_of_fit_obs   1.095
_refine_ls_matrix_type           full
_refine_ls_number_parameters     710
_refine_ls_number_reflns         8600
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_restrained_S_obs      1.095
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_obs          0.0522
_refine_ls_shift/esd_max         0.040
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0890P)^2^+156.2015P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1550
_refine_ls_wR_factor_obs         0.1493
_reflns_number_observed          7596
_reflns_number_total             8600
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000435n_3.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0890P)^2^+156.2015P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0890P)^2^+156.2015P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        12017.5(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4321368