Enhancing the rigidity of a network polymer of intrinsic microporosity by the combined use of phthalocyanine and triptycene components,
Hashem, Mohammed; Grazia Bezzu, C.; Kariuki, Benson M.; McKeown, Neil B.; Polymer Chemistry 2 (2011) 2190–; doi:10.1039/c1py00288k

data_1515746
_publ_section_title
;
 Enhancing the rigidity of a network polymer of intrinsic microporosity by
 the combined use of phthalocyanine and triptycene components,
;
_journal_issue                   10
_journal_name_full               'Polymer Chemistry'
_journal_page_first              2190
_journal_paper_doi               10.1039/c1py00288k
_journal_volume                  2
_journal_year                    2011
_chemical_formula_sum            'C132.31 H129.21 Cl32.03 N8 O17.63 Zn'
_chemical_formula_weight         3314.28
_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                79.027(3)
_cell_angle_beta                 75.275(2)
_cell_angle_gamma                72.973(3)
_cell_formula_units_Z            1
_cell_length_a                   13.0853(6)
_cell_length_b                   18.0594(6)
_cell_length_c                   18.6508(9)
_cell_measurement_temperature    293(2)
_cell_volume                     4043.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_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  0.0553
_diffrn_reflns_av_sigmaI/netI    0.1026
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22912
_diffrn_reflns_theta_full        25.94
_diffrn_reflns_theta_max         25.94
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    0.740
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1695
_refine_diff_density_max         2.052
_refine_diff_density_min         -1.178
_refine_diff_density_rms         0.189
_refine_ls_extinction_coef       0.041(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.651
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         15100
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.653
_refine_ls_R_factor_all          0.2130
_refine_ls_R_factor_gt           0.1629
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4436
_refine_ls_wR_factor_ref         0.4765
_reflns_number_gt                9528
_reflns_number_total             15100
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1py00288k.txt
_cod_data_source_block           nbm1035
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1515746