Fixation of CO2 in bi-layered coordination networks of zinc tetra(4-carboxyphenyl)porphyrin with multi-component [Pr2Na3(NO3)(H2O)3] connectors
Goutam Nandi; Israel Goldberg; Chem.Commun. 50 (2014) 13612–; doi:10.1039/C4cc05601A

data_7115873
_publ_section_title
;
 Fixation of CO2 in bi-layered coordination networks of zinc
 tetra(4-carboxyphenyl)porphyrin with multi-component [Pr2Na3(NO3)(H2O)3]
 connectors
;
_journal_name_full               Chem.Commun.
_journal_page_first              13612
_journal_paper_doi               10.1039/C4cc05601A
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C64 H60 N6 Na8 O20'
_chemical_formula_weight         1417.10
_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                98.1090(10)
_cell_angle_beta                 94.0560(10)
_cell_angle_gamma                95.6510(10)
_cell_formula_units_Z            1
_cell_length_a                   6.4059(2)
_cell_length_b                   16.3502(5)
_cell_length_c                   17.8196(5)
_cell_measurement_reflns_used    4769
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.44
_cell_measurement_theta_min      1.16
_cell_volume                     1831.95(10)
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_collection       'Apex2, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 1.75
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '1 deg. \w and \f 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  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24801
_diffrn_reflns_theta_full        25.44
_diffrn_reflns_theta_max         25.44
_diffrn_reflns_theta_min         1.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  0.9866
_exptl_absorpt_correction_T_min  0.9671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             734
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
 Disordered DMA solvent included in the intralattice channel voids
;
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         6709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0897P)^2^+2.2119P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1793
_refine_ls_wR_factor_ref         0.1915
_reflns_number_gt                4769
_reflns_number_total             6709
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc05601a1.cif
_cod_data_source_block           gt45sq
_cod_database_code               7115873