Construction of POMOFs with different degrees of interpenetration and the same topology
Li, Liang; Sun, Jing-Wen; Sha, Jing-Quan; Li, Guang-Ming; Yan, Peng-Fei; Wang, Cheng; CrystEngComm 17 (2015) 633–; doi:10.1039/C4CE01725K

data_7218471
_publ_section_title
;
 Construction of POMOFs with different degrees of interpenetration and the
 same topology
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              633
_journal_paper_doi               10.1039/C4CE01725K
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C20 H16 Cu2 N4 O44 Si W12, C10 H8 N2'
_chemical_formula_sum            'C30 H24 Cu2 N6 O44 Si W12'
_chemical_formula_weight         3533.82
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 112.738(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   11.622(5)
_cell_length_b                   22.213(5)
_cell_length_c                   11.896(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2832.4(18)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0813
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10642
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    25.122
_exptl_absorpt_correction_T_max  0.005
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   adabs(Sheldrick,1996)
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3116.0
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         2.884
_refine_diff_density_min         -2.588
_refine_diff_density_rms         0.480
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         4992
_refine_ls_number_restraints     178
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0943
_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^)+(0.0413P)^2^+381.8426P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2013
_refine_ls_wR_factor_ref         0.2108
_reflns_number_gt                4046
_reflns_number_total             4992
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01725k2.cif
_cod_data_source_block           55
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7218471--7218473.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7218471