A nanoporous two-dimensional polymer by single-crystal-to-single-crystal photopolymerization
Patrick Kissel; Daniel J. Murray; William J. Wulftange; Vincent J. Catalano; Benjamin T. King; Nature Chemistry 6 (2014) 774–778; doi:10.1038/nchem.2008

data_1551480
_publ_section_title
;
 A nanoporous two-dimensional polymer by single-crystal-to-single-crystal
 photopolymerization
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              774
_journal_page_last               778
_journal_paper_doi               10.1038/nchem.2008
_journal_volume                  6
_journal_year                    2014
_chemical_formula_sum            'C88 H28 F24'
_chemical_formula_weight         1541.10
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                64.137(4)
_cell_angle_beta                 72.069(4)
_cell_angle_gamma                84.957(4)
_cell_formula_units_Z            2
_cell_length_a                   14.115(4)
_cell_length_b                   19.247(5)
_cell_length_c                   19.520(5)
_cell_measurement_reflns_used    7646
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      2.20
_cell_volume                     4533(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1255
_diffrn_reflns_av_unetI/netI     0.1642
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            62910
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.177
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_description       prism
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.090
_platon_squeeze_details
; 
The void space is occupied by highly disordered chloroform solvent 
that does not refine 
;
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         15950
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.2101
_refine_ls_R_factor_gt           0.1037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2428
_refine_ls_wR_factor_ref         0.2737
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5770
_reflns_number_total             15950
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nchem.2008-s3.cif
_cod_data_source_block           dimer100-sr
_cod_database_code               1551480
_platon_squeeze_results
; 
;
_shelx_estimated_absorpt_t_min   0.954
_shelx_estimated_absorpt_t_max   0.991
_shelxl_version_number           2014-1
_shelx_res_checksum              74422
_shelx_hkl_checksum              42093