A robust and water-stable two-fold interpenetrated metal-organic framework containing both rigid tetrapodal carboxylate and rigid bifunctional nitrogen linkers exhibiting selective CO<sub>2</sub> capture.
Gupta, Vijay; Mandal, Sanjay K.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 415–425; doi:10.1039/c8dt03844a

data_7048187
_publ_section_title
;
 A robust and water-stable two-fold interpenetrated metal-organic
 framework containing both rigid tetrapodal carboxylate and rigid
 bifunctional nitrogen linkers exhibiting selective CO<sub>2</sub>
 capture.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              415
_journal_page_last               425
_journal_paper_doi               10.1039/c8dt03844a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety
'C38 H24 Co2 N2 O8 Si, 0.5 (C3 H7 N O), (H2 O)'
_chemical_formula_sum            'C39.5 H29.5 Co2 N2.5 O9.5 Si'
_chemical_formula_weight         836.53
_space_group_crystal_system      tetragonal
_space_group_IT_number           132
_space_group_name_Hall           '-P 4c 2c'
_space_group_name_H-M_alt        'P 42/m c m'
_symmetry_space_group_name_Hall  '-P 4c 2c'
_symmetry_space_group_name_H-M   'P 42/m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-11-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-11-09 deposited with the CCDC.
2018-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.6299(5)
_cell_length_b                   9.6299(5)
_cell_length_c                   21.8959(12)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.84
_cell_measurement_theta_min      2.82
_cell_volume                     2030.52(19)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0957
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            34835
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.082
_diffrn_reflns_theta_max         25.082
_diffrn_reflns_theta_min         2.817
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.'
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       plate
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1025
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0701P)^2^+6.0604P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1589
_refine_ls_wR_factor_ref         0.1641
_reflns_Friedel_coverage         0.000
_reflns_number_gt                896
_reflns_number_total             1025
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03844a2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7048187.cif.'
_cod_original_cell_volume        2030.5(2)
_cod_database_code               7048187
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.916
_shelx_estimated_absorpt_t_min   0.878
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 N1, C6, C7, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1, C6A, C7A, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=0.5*(1-FVAR(2))
 Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=0.5*FVAR(2)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C6A(H6A), C7(H7), C7A(H7A)
;
_smtbx_masks_special_details
;
A solvent void volume is present in which no satatisfactory solvent
molecule be constructed. A solvent mask was calculated and 62 electrons were
found in a volume of 458\A^3 in the void. This is consistent with the 
presence of 0.5[C3H7NO], 1[H2O] per formula unit,
which account for 60 electrons.
;
_shelx_res_checksum              32563
_shelx_fab_checksum              84224
_olex2_submission_special_instructions 'No special instructions were received'