Two Structures Toward Understanding Evolution from Surfactant-Polyoxometalate Lamellae to Surfactant-Encapsulated Polyoxometalates
Nyman, May; Rodriguez, Mark A.; Anderson, Travis M.; Ingersoll, David; Crystal Growth & Design 9 (2009) 3590–; doi:10.1021/cg9003356

data_4511145
_publ_section_title
;
 Two Structures Toward Understanding Evolution from
 Surfactant-Polyoxometalate Lamellae to Surfactant-Encapsulated
 Polyoxometalates
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3590
_journal_paper_doi               10.1021/cg9003356
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety
'Mo12 O40 Si, C38 N2, 2(C19 N), C13 N, C6, 4(C2 N)'
_chemical_formula_sum            'C103 H222 Mo12 N9 O40 Si'
_chemical_formula_weight         3406.27
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.418(8)
_cell_angle_beta                 92.046(8)
_cell_angle_gamma                99.113(7)
_cell_formula_units_Z            2
_cell_length_a                   12.513(7)
_cell_length_b                   23.372(13)
_cell_length_c                   24.435(14)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      0.9
_cell_volume                     7036(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'area detector'
_diffrn_measurement_method       'omega and phi 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  0.1431
_diffrn_reflns_av_sigmaI/netI    0.2628
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24035
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    1.112
_exptl_absorpt_correction_T_max  0.9465
_exptl_absorpt_correction_T_min  0.8083
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS v2.03'
_exptl_crystal_colour            'deep blue'
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3482
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.482
_refine_diff_density_min         -1.327
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     735
_refine_ls_number_reflns         13041
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.2408
_refine_ls_R_factor_gt           0.1241
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1444P)^2^+153.1210P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2856
_refine_ls_wR_factor_ref         0.3543
_reflns_number_gt                5656
_reflns_number_total             13041
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg9003356_si_002.cif
_cod_data_source_block           6fb132p
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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               4511145