An unprecedented twofold interpenetrated layered metal‒organic framework with a MoS2-H topology
Rajput, Lalit; Hong, Seunghee; Liu, Xinfang; Oh, Minhak; Kim, Dongwook; Lah, Myoung Soo; CrystEngComm 13 (2011) 6926–; doi:10.1039/c1ce06038d

data_7206866
_publ_section_title
;
 An unprecedented twofold interpenetrated layered metal--organic framework
 with a MoS2-H topology
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              6926
_journal_paper_doi               10.1039/c1ce06038d
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C144 H126 N18 O44 Zn8'
_chemical_formula_weight         3335.59
_chemical_name_systematic
;
?
;
_space_group_IT_number           167
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   17.837(5)
_cell_length_b                   17.837(5)
_cell_length_c                   81.03(5)
_cell_measurement_reflns_used    34661
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      1.66
_cell_volume                     22326(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.1134
_diffrn_reflns_av_sigmaI/netI    0.0759
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       96
_diffrn_reflns_limit_l_min       -94
_diffrn_reflns_number            34661
_diffrn_reflns_theta_full        25.15
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.354
_exptl_absorpt_correction_T_max  0.8125
_exptl_absorpt_correction_T_min  0.7926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10248
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.512
_refine_diff_density_min         -1.966
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4408
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.1608
_refine_ls_R_factor_gt           0.1257
_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^)+(0.0974P)^2^+632.4644P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2593
_refine_ls_wR_factor_ref         0.2772
_reflns_number_gt                3312
_reflns_number_total             4408
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce06038d.txt
_cod_data_source_block           l8_37rh
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_cell_volume        22327(15)
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               7206866