In situ growth of metal-organic framework thin films with gas sensing and molecule storage properties.
Li, Wei-Jin; Gao, Shui-Ying; Liu, Tian-Fu; Han, Li-Wei; Lin, Zu-Jin; Cao, Rong; Langmuir : the ACS journal of surfaces and colloids 29 (2013) 8657–8664; doi:10.1021/la402012d

data_4508115
_publ_section_title
;
 In situ growth of metal-organic framework thin films with gas sensing and
 molecule storage properties.
;
_journal_issue                   27
_journal_name_full
'Langmuir : the ACS journal of surfaces and colloids'
_journal_page_first              8657
_journal_page_last               8664
_journal_paper_doi               10.1021/la402012d
_journal_volume                  29
_journal_year                    2013
_chemical_formula_moiety         'C72 H54 Co3 N2 O20'
_chemical_formula_sum            'C72 H54 Co3 N2 O20'
_chemical_formula_weight         1443.96
_chemical_name_common            '[Co3(TBTC)2(DMF)2]'
_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_creation_method           SHELXL-97
_cell_angle_alpha                87.01(5)
_cell_angle_beta                 88.51(5)
_cell_angle_gamma                77.84(7)
_cell_formula_units_Z            1
_cell_length_a                   9.749(17)
_cell_length_b                   12.66(2)
_cell_length_c                   17.06(3)
_cell_measurement_reflns_used    4144
_cell_measurement_temperature    293.1500
_cell_measurement_theta_max      27.4410
_cell_measurement_theta_min      3.1756
_cell_volume                     2055(6)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'RIGAKU SHELXTL'
_computing_publication_material  'RIGAKU SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.908
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type
;
Saturn70 (4x4 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0561
_diffrn_reflns_av_sigmaI/netI    0.1041
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14145
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             741
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_platon_squeeze_details
;
;
_refine_diff_density_max         0.916
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.855
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.855
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.0862
_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^)+(0.1523P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2240
_refine_ls_wR_factor_ref         0.2565
_reflns_number_gt                3867
_reflns_number_total             8572
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            la402012d_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4508115