Distinct Temperature-Dependent CO2Sorption of Two Isomeric Metal‒Organic Frameworks
Liu, Bo; Shi, Jingtao; Yue, Ke-Fen; Li, Dong-Sheng; Wang, Yao-Yu; Crystal Growth & Design 14 (2014) 2003–; doi:10.1021/cg500121f

data_4510380
_publ_section_title
;
 Distinct Temperature-Dependent CO2Sorption of Two Isomeric Metal--Organic
 Frameworks
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2003
_journal_paper_doi               10.1021/cg500121f
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C9 H7 Co N4 O2'
_chemical_formula_sum            'C9 H7 Co N4 O2'
_chemical_formula_weight         262.12
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.018(9)
_cell_length_b                   35.527(3)
_cell_length_c                   9.37(8)
_cell_measurement_reflns_used    1032
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.51
_cell_measurement_theta_min      2.98
_cell_volume                     3335(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0909
_diffrn_reflns_av_sigmaI/netI    0.1584
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            9491
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_T_max  0.8217
_exptl_absorpt_correction_T_min  0.7491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.044
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3160
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1690
_refine_ls_R_factor_gt           0.0928
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2237
_refine_ls_wR_factor_ref         0.2414
_reflns_number_gt                1306
_reflns_number_total             3160
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500121f_si_003.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/current/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        3335(29)
_cod_original_sg_symbol_H-M      'Pnma '
_cod_database_code               4510380