An interpenetrated 2D coordination polymer: A candidate for gas adsorption of small molecules
Filipe B. de Almeida; Flavia H. e Silva; Maria Irene Yoshida; Heitor A. de Abreu; Renata Diniz; Inorganica Chimica Acta 402 (2013) 60–68; doi:

data_1517148
_publ_section_title
;
 An interpenetrated 2D coordination polymer: A candidate for gas
 adsorption of small molecules
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              60
_journal_page_last               68
_journal_volume                  402
_journal_year                    2013
_chemical_formula_sum            'C18 H14 Co N3 O7'
_chemical_formula_weight         443.25
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 117.27
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.797
_cell_length_b                   18.235
_cell_length_c                   14.396
_cell_measurement_reflns_used    5358
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5142
_cell_measurement_theta_min      1.9052
_cell_volume                     3452.656
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.36 (release 16-03-2009 CrysAlis171 .NET)
(compiled Mar 16 2009,17:39:00)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.36 (release 16-03-2009 CrysAlis171 .NET)
(compiled Mar 16 2009,17:39:00)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.36 (release 16-03-2009 CrysAlis171 .NET)
(compiled Mar 16 2009,17:39:00)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_av_unetI/netI     0.0943
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22831
_diffrn_reflns_theta_full        26.32
_diffrn_reflns_theta_max         29.55
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    1.045
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.133
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4455
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0858P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.14
_refine_ls_wR_factor_ref         0.1669
_reflns_number_gt                2462
_reflns_number_total             4455
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-402-60-68.cif
_cod_data_source_block           abs1co
_cod_original_cell_volume        3452.6
_cod_database_code               1517148