Anion influence on transformations of a nonporous 3D to porous 3D coordination polymer
Hashemi, Lida; Morsali, Ali; Büyükgüngor, Orhan; New Journal of Chemistry 38 (2014) 3187–3192; doi:10.1039/c4nj00175c

data_7054272
_publ_section_title
;
 Anion influence on transformations of a nonporous 3D to porous 3D
 coordination polymer
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3187
_journal_page_last               3192
_journal_paper_doi               10.1039/c4nj00175c
_journal_volume                  38
_journal_year                    2014
_chemical_formula_moiety         'C30 H28 N12 O6 Pb2 S2'
_chemical_formula_sum            'C30 H28 N12 O6 Pb2 S2'
_chemical_formula_weight         1131.14
_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                90.072(4)
_cell_angle_beta                 91.404(4)
_cell_angle_gamma                108.250(4)
_cell_formula_units_Z            2
_cell_length_a                   7.8060(4)
_cell_length_b                   12.1582(6)
_cell_length_c                   20.5067(10)
_cell_measurement_reflns_used    20202
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      1.76
_cell_volume                     1847.69(16)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_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  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20202
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    9.272
_exptl_absorpt_correction_T_max  0.3907
_exptl_absorpt_correction_T_min  0.1153
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.033
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.955
_refine_diff_density_min         -1.589
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         7593
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0375P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0658
_reflns_number_gt                6362
_reflns_number_total             7593
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4nj00175c2.cif
_cod_data_source_block           morsali13
_cod_database_code               7054272