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_4509554
_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
;
2(C19 H42 N), C19 H37 N, Mo12 O40 
Si, C19 H21 N, 2(C2 H3 N)
;
_chemical_formula_sum            'C80 H178 Mo12 N6 O40 Si'
_chemical_formula_weight         3043.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.394(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.636(2)
_cell_length_b                   20.577(4)
_cell_length_c                   22.364(4)
_cell_measurement_reflns_used    200
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      0.9
_cell_volume                     5804.7(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0842
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            41642
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    1.335
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.6
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS v2.03'
_exptl_crystal_colour            colorless?
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3076
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.746
_refine_diff_density_min         -1.089
_refine_diff_density_rms         0.140
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.51(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     851
_refine_ls_number_reflns         20115
_refine_ls_number_restraints     255
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.062
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0634P)^2^+16.1901P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1590
_reflns_number_gt                15332
_reflns_number_total             20115
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg9003356sup2.cif
_cod_data_source_block           8my012s
_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_cell_volume        5804.8(18)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4509554