Crystal engineering of microporous ‘Chinese-lantern’ compounds to improve their ability to reversibly adsorb sulfur dioxide
Cross, Wendy I.; Godfrey, Stephen M.; McAuliffe, Charles A.; Pritchard, Robin G.; Chemical Communications  (2001) 1764–; doi:10.1039/b101263k

data_7114690
_publ_section_title
;
 Crystal engineering of microporous &#x2018;Chinese-lantern&#x2019;
 compounds to improve their ability to reversibly adsorb sulfur dioxide
;
_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              1764
_journal_paper_doi               10.1039/b101263k
_journal_year                    2001
_chemical_formula_sum            'C115 H128 I4 Mn2 O13 P8'
_chemical_formula_weight         2583.41
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.984(4)
_cell_length_b                   14.984(4)
_cell_length_c                   25.761(12)
_cell_measurement_temperature    296(2)
_cell_volume                     5784(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.994
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0765
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4499
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.455
_exptl_absorpt_correction_T_max  0.9256
_exptl_absorpt_correction_T_min  0.7757
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.842
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         4499
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.846
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.089
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                2103
_reflns_number_total             4499
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b101263k.txt
_cod_data_source_block           u
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               7114690