Influence of organic amines on the self-assembly of hybrid polyoxo-molybdenum(v) phosphate frameworks
Streb, Carsten; Long, De-Liang; Cronin, Leroy; CrystEngComm 8 (2006) 629–; doi:10.1039/b605285a

data_7203418
_publ_section_title
;
 Influence of organic amines on the self-assembly of hybrid
 polyoxo-molybdenum(v) phosphate frameworks
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              629
_journal_paper_doi               10.1039/b605285a
_journal_volume                  8
_journal_year                    2006
_chemical_formula_moiety
'14(C4 H6 N3 +)(H9 Mo12 Na O62 P8 14-) 13(H2O)'
_chemical_formula_sum            'C56 H119 Mo12 N42 Na O75 P8'
_chemical_formula_weight         4002.96
_chemical_name_common            'Compound CS120'
_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
_cell_angle_alpha                95.992(1)
_cell_angle_beta                 90.013(1)
_cell_angle_gamma                113.569(1)
_cell_formula_units_Z            2
_cell_length_a                   16.9408(4)
_cell_length_b                   17.8534(2)
_cell_length_c                   26.8981(5)
_cell_measurement_reflns_used    104326
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.036
_cell_measurement_theta_min      1.62
_cell_volume                     7408.1(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       \w
_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  0.0724
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            62347
_diffrn_reflns_theta_full        21.13
_diffrn_reflns_theta_max         21.13
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.171
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3968
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.961
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.210
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1614
_refine_ls_number_reflns         15944
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0787
_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^)+(0.1107P)^2^+191.4458P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2098
_refine_ls_wR_factor_ref         0.2252
_reflns_number_gt                12283
_reflns_number_total             15944
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b605285a.txt
_cod_data_source_block           cs120b
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7203418