An organosilicon hexacarboxylic acid and its use in the construction of a novel metal organic framework isoreticular to MOF-5
Davies, Robert P.; Lickiss, Paul D.; Robertson, Karen; White, Andrew J. P.; CrystEngComm 14 (2012) 758–; doi:10.1039/c1ce06091k

data_7207162
_publ_section_title
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 An organosilicon hexacarboxylic acid and its use in the construction of a
 novel metal organic framework isoreticular to MOF-5
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              758
_journal_paper_doi               10.1039/c1ce06091k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C48 H28 O13 Si2 Zn4, 11(C4 H9 N O)'
_chemical_formula_sum            'C92 H127 N11 O24 Si2 Zn4'
_chemical_formula_weight         2088.71
_chemical_name_systematic
;
?
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_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            4
_cell_length_a                   22.42158(19)
_cell_length_b                   22.42158(19)
_cell_length_c                   22.42158(19)
_cell_measurement_reflns_used    14362
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.4202
_cell_measurement_theta_min      1.9688
_cell_volume                     11271.94(17)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.2556
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'OD Xcalibur PX Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0074
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            78707
_diffrn_reflns_theta_full        72.57
_diffrn_reflns_theta_max         72.57
_diffrn_reflns_theta_min         3.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.727
_exptl_absorpt_correction_T_max  0.764
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             4384
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
SQUEEZE suggests 2180 e/cell = 545 e/LOZn4
Major solvent used in reaction was dma = C4H9NO = 48e
11.4dma = 547.2e. This was rounded down to 11dma for simplicity, and this
was used as the solvent present.

The (asu x 6) is thus 11(C4 H9 N O) low = C44 H99 N11 O11.
So, the UNIT is C176 H396 N44 O44 low, i.e. C192 H112 N0 O52 Si8 Zn16
;
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.382
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         3722
_refine_ls_number_restraints     158
_refine_ls_restrained_S_all      1.360
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.1007
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3406
_refine_ls_wR_factor_ref         0.3593
_reflns_number_gt                2598
_reflns_number_total             3722
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce06091k.txt
_cod_data_source_block           IMP-15
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      Pa-3
_cod_database_code               7207162