Nickel complexed within an azamacrocycle as a structure directing agent in the crystallization of the framework metalloaluminophosphates STA-6 and STA-7
Garcia, Raquel; Philp, Eilidh F.; Slawin, Alexandra M. Z.; Wright, Paul A.; Cox, Paul A.; Journal of Materials Chemistry 11 (2001) 1421–; doi:10.1039/b009813m

data_7204063
_publ_section_title
;
 Nickel complexed within an azamacrocycle as a structure directing
 agent in the crystallization of the framework metalloaluminophosphates
 STA-6 and STA-7
;
_journal_issue                   5
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1421
_journal_paper_doi               10.1039/b009813m
_journal_volume                  11
_journal_year                    2001
_chemical_formula_analytical
'C3.80 H9.90 Al2.50 Co0.50 N1.10 Ni0.25 O12.50 P3'
_chemical_formula_moiety
'[C14 H32 N4 Ni]0.25.[O12 P3 Al2.5 Co0.50][H2 O]0.5.[C3 H9 N1]0.1'
_chemical_formula_structural
'C3.80 H9.90 Al2.50 Co0.50 N1.10 Ni0.25 O12.50 P3'
_chemical_formula_sum            'C3.8 H9.9 Al2.5 Co0.5 N1.1 Ni0.25 O12.5 P3'
_chemical_formula_weight         475.53
_chemical_name_common            nicoapo-sta7
_chemical_name_systematic
;
?
;
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.6842(12)
_cell_length_b                   18.6842(12)
_cell_length_c                   9.4080(8)
_cell_measurement_reflns_used    124
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      168
_cell_measurement_theta_min      12
_cell_volume                     3284.3(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       CCD
_diffrn_measurement_method       'phi and omega 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  0.1658
_diffrn_reflns_av_sigmaI/netI    0.1101
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13883
_diffrn_reflns_theta_max         23.20
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        -
_diffrn_standards_interval_count -
_diffrn_standards_interval_time  -
_diffrn_standards_number         -
_exptl_absorpt_coefficient_mu    1.322
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.765298
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    -
_exptl_crystal_description       block
_exptl_crystal_F_000             1907
_exptl_crystal_size_max          .1
_exptl_crystal_size_mid          .03
_exptl_crystal_size_min          .03
_refine_diff_density_max         1.341
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.304
_refine_ls_extinction_coef       -
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.079
_refine_ls_goodness_of_fit_obs   1.081
_refine_ls_hydrogen_treatment    NONE
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         2353
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_restrained_S_obs      1.081
_refine_ls_R_factor_all          0.1563
_refine_ls_R_factor_obs          0.0781
_refine_ls_shift/esd_max         0.165
_refine_ls_shift/esd_mean        0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1535P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2645
_refine_ls_wR_factor_obs         0.1917
_reflns_number_observed          1316
_reflns_number_total             2355
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b009813m.txt
_cod_data_source_block           nicoapo-sta-7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value '-' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1535P)^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^)+(0.1535P)^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_sg_symbol_H-M      P4/n
_cod_original_formula_sum
'C3.80 H9.90 Al2.50 Co0.50 N1.10 Ni0.25 O12.50 P3'
_cod_database_code               7204063