Evidence for ordering of cobalt ions in the microporous solid acid catalyst CoDAF-4 by single crystal X-ray diffraction and resonant X-ray powder diffraction
Barrett, P. A.; Jones, R. H.; Physical Chemistry Chemical Physics 2 (2000) 407–; doi:10.1039/a907883e

data_7203914
_publ_section_title
;
 Evidence for ordering of cobalt ions in the microporous solid acid
 catalyst CoDAF-4 by single crystal X-ray diffraction and resonant
 X-ray powder diffraction
;
_journal_issue                   3
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_page_first              407
_journal_paper_doi               10.1039/a907883e
_journal_volume                  2
_journal_year                    2000
_chemical_formula_sum            'C11.56 H26.43 Al7.35 Co1.65 N1.65 O37.05 P9'
_chemical_formula_weight         1355.67
_chemical_name_common            Co-DAF4
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   omitted
_atom_sites_solution_primary     Inspection
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   13.192(3)
_cell_length_b                   13.192(3)
_cell_length_c                   46.149(9)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     6955(3)
_computing_data_reduction        MADNESS
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    Inspection
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'FAST area detector'
_diffrn_measurement_method       MADNESS
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1075
_diffrn_reflns_av_sigmaI/netI    0.0832
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            9424
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.154
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             4073
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.088
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.880
_refine_ls_goodness_of_fit_obs   1.226
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1312
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.966
_refine_ls_restrained_S_obs      1.211
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_obs          0.0591
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0857P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1774
_refine_ls_wR_factor_obs         0.1453
_reflns_number_observed          606
_reflns_number_total             1318
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            A907883e.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0857P)^2^+0.0000P] 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^)+(0.0857P)^2^+0.0000P] 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        6954.8(26)
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               7203914