A two-dimensional polymer prepared by organic synthesis.
Kissel, Patrick; Erni, Rolf; Schweizer, W. Bernd; Rossell, Marta D.; King, Benjamin T.; Bauer, Thomas; Götzinger, Stephan; Schlüter, A Dieter; Sakamoto, Junji; Nature chemistry 4 (2012) 287–291; doi:10.1038/nchem.1265

data_1508172
_publ_section_title
;
 A two-dimensional polymer prepared by organic synthesis.
;
_journal_issue                   4
_journal_name_full               'Nature chemistry'
_journal_page_first              287
_journal_page_last               291
_journal_paper_doi               10.1038/nchem.1265
_journal_volume                  4
_journal_year                    2012
_chemical_compound_source        'MAT ETH Zurich'
_chemical_formula_moiety         'C126 H78 O6, 5(C4 H8 O)'
_chemical_formula_sum            'C146 H118 O11'
_chemical_formula_weight         2048.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           147
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(2)
_cell_angle_beta                 90.000(2)
_cell_angle_gamma                120.000(5)
_cell_formula_units_Z            2
_cell_length_a                   22.205(3)
_cell_length_b                   22.2050(17)
_cell_length_c                   12.5090(11)
_cell_measurement_reflns_used    83861
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.980
_cell_measurement_theta_min      2.910
_cell_volume                     5341.4(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.01612
_diffrn_orient_matrix_UB_12      -0.00660
_diffrn_orient_matrix_UB_13      -0.01931
_diffrn_orient_matrix_UB_21      -0.03187
_diffrn_orient_matrix_UB_22      -0.02649
_diffrn_orient_matrix_UB_23      -0.01758
_diffrn_orient_matrix_UB_31      -0.02699
_diffrn_orient_matrix_UB_32      0.06138
_diffrn_orient_matrix_UB_33      -0.04353
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16095
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             2164
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .06
_refine_diff_density_max         1.154
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         6845
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      3.145
_refine_ls_R_factor_all          0.1466
_refine_ls_R_factor_gt           0.1362
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3889
_refine_ls_wR_factor_ref         0.3989
_reflns_number_gt                5663
_reflns_number_total             6845
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.1265-s2.cif
_cod_data_source_block           A
_cod_database_code               1508172