A two-fold interpenetrated (3,6)-connected metal‒organic framework with rutile topology showing a large solvent cavity
Song, Xiaokai; Zou, Yang; Liu, Xinfang; Oh, Minhak; Lah, Myoung Soo; New Journal of Chemistry 34 (2010) 2396–; doi:10.1039/c0nj00272k

data_7053593
_publ_section_title
;
 A two-fold interpenetrated (3,6)-connected metal--organic framework with
 rutile topology showing a large solvent cavity
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2396
_journal_paper_doi               10.1039/c0nj00272k
_journal_volume                  34
_journal_year                    2010
_chemical_formula_sum            'C126 H92 N14 O43 Zn8'
_chemical_formula_weight         3013.10
_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                90.00
_cell_angle_beta                 108.81(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   36.130(7)
_cell_length_b                   27.033(5)
_cell_length_c                   34.291(7)
_cell_measurement_reflns_used    313486
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.74
_cell_measurement_theta_min      1.01
_cell_volume                     31703(12)
_computing_cell_refinement       HKL2000
_computing_data_collection       'ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'Diamond 3.1e,ORTEP3'
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'bending magnet 6B MX beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.75000
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            149700
_diffrn_reflns_theta_full        23.76
_diffrn_reflns_theta_max         23.76
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  0.8045
_exptl_absorpt_correction_T_min  0.6917
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL2000 Scalepack'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6120
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.36
_platon_squeeze_details
;
;
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1626
_refine_ls_number_reflns         40052
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0846
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1688P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2347
_refine_ls_wR_factor_ref         0.2602
_reflns_number_gt                20269
_reflns_number_total             40052
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00272k.txt
_cod_data_source_block           p9_24mo
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        31704(11)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7053593