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_7115872
_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_moiety         'C96 H60 Dy2 N8 Na O20'
_chemical_formula_sum            'C96 H60 Dy2 N8 Na O20'
_chemical_formula_weight         1993.51
_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                77.1170(15)
_cell_angle_beta                 75.4350(12)
_cell_angle_gamma                76.6300(12)
_cell_formula_units_Z            1
_cell_length_a                   12.0069(4)
_cell_length_b                   13.8090(4)
_cell_length_c                   17.8205(6)
_cell_measurement_reflns_used    12603
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.43
_cell_measurement_theta_min      1.78
_cell_volume                     2739.29(15)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '1 deg. \f and \w 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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            49469
_diffrn_reflns_theta_full        28.43
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         1.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.419
_exptl_absorpt_correction_T_max  0.6793
_exptl_absorpt_correction_T_min  0.4011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             995
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;

 Disordered DMA solvent located within the interstitial voids.
;
_refine_diff_density_max         1.215
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         13665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0370P)^2^+0.2239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0584
_reflns_number_gt                12603
_reflns_number_total             13665
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc05601a1.cif
_cod_data_source_block           gt47sq
_cod_database_code               7115872