Pore-controlled formation of 0D metal complexes in anionic 3D metal‒organic frameworks
Zhang, Muwei; Bosch, Mathieu; Zhou, Hong-Cai; CrystEngComm 17 (2015) 996–; doi:10.1039/C4CE02261K

data_7219199
_publ_section_title
;
 Pore-controlled formation of 0D metal complexes in anionic 3D
 metal--organic frameworks
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              996
_journal_paper_doi               10.1039/C4CE02261K
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety
'[Cd3 (C28 H16 O8 Si)2][Cd (C3H7NO)6](C3H7NO)2'
_chemical_formula_sum            'C80 H88 Cd4 N8 O24 Si2'
_chemical_formula_weight         2051.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc10mm6g
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-07-30 deposited with the CCDC.
2014-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                116.300(5)
_cell_angle_beta                 109.724(5)
_cell_angle_gamma                101.428(5)
_cell_formula_units_Z            1
_cell_length_a                   13.875(7)
_cell_length_b                   14.072(7)
_cell_length_c                   14.208(7)
_cell_measurement_reflns_used    9839
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.7678
_cell_measurement_theta_min      2.5214
_cell_volume                     2133.1(19)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23787
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_T_max  0.7357
_exptl_absorpt_correction_T_min  0.6696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blocky
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.280
_refine_diff_density_min         -2.316
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         9199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0442P)^2^+13.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1213
_reflns_number_gt                8115
_reflns_number_total             9199
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02261k3.cif
_cod_data_source_block           p1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 2935 2014-11-11 08:27:57Z andrius 

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 

 Adding full bibliography for 7219037--7219199.cif.
;
_cod_original_cell_volume        2133.1(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7219199