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_7115871
_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         'C97 H50 Dy2 N9 Na4 O25 Zn2'
_chemical_formula_sum            'C97 H50 Dy2 N9 Na4 O25 Zn2'
_chemical_formula_weight         2289.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_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                 109.7290(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.7734(13)
_cell_length_b                   34.8731(14)
_cell_length_c                   11.4924(5)
_cell_measurement_reflns_used    10097
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      1.76
_cell_volume                     12363.8(9)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '1.0 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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            45837
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         1.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.654
_exptl_absorpt_correction_T_max  0.7893
_exptl_absorpt_correction_T_min  0.6543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Bruker-AXS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4524
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
 disordered solvent (water + DMA) in the channel voids.
;
_refine_diff_density_max         2.244
_refine_diff_density_min         -2.023
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         11524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0590P)^2^+4.0066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1036
_reflns_number_gt                10097
_reflns_number_total             11524
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc05601a1.cif
_cod_data_source_block           gt40sq(6)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7115871