Selective gas sorption within a dynamic metal-organic framework.
Chen, Banglin; Ma, Shengqian; Hurtado, Eric J.; Lobkovsky, Emil B.; Liang, Chengdu; Zhu, Haoguo; Dai, Sheng; Inorganic chemistry 46 (2007) 8705–8709; doi:10.1021/ic7013573

data_4339607
_publ_section_title
;
 Selective gas sorption within a dynamic metal-organic framework.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8705
_journal_page_last               8709
_journal_paper_doi               10.1021/ic7013573
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C34 H20 Co2 N2 O8, C3 H7 N O'
_chemical_formula_sum            'C37 H27 Co2 N3 O9'
_chemical_formula_weight         775.48
_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                85.449(11)
_cell_angle_beta                 70.302(12)
_cell_angle_gamma                83.731(10)
_cell_formula_units_Z            2
_cell_length_a                   12.939(5)
_cell_length_b                   13.092(5)
_cell_length_c                   13.754(4)
_cell_measurement_reflns_used    1285
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.26
_cell_measurement_theta_min      2.19
_cell_volume                     2178.2(14)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT+'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker X8 APEX II diffractometer'
_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  0.0762
_diffrn_reflns_av_sigmaI/netI    0.1094
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23052
_diffrn_reflns_theta_full        23.43
_diffrn_reflns_theta_max         23.43
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_T_max  0.9683
_exptl_absorpt_correction_T_min  0.9091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         6266
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.934
_refine_ls_shift/su_mean         0.060
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0583P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1377
_reflns_number_gt                3607
_reflns_number_total             6266
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7013573-file001.cif
_cod_data_source_block           MOF_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2178.2(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4339607