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_1508173
_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         'C144 H110 Cl2 O6 '
_chemical_formula_sum            'C144 H110 Cl2 O6'
_chemical_formula_weight         2007.364
_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_primary     'charge flipping'
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                61.234(2)
_cell_angle_beta                 88.2978(12)
_cell_angle_gamma                89.8086(14)
_cell_formula_units_Z            2
_cell_length_a                   12.5392(4)
_cell_length_b                   21.8440(5)
_cell_length_c                   22.5292(6)
_cell_measurement_reflns_used    46867
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.350
_cell_measurement_theta_min      2.910
_cell_volume                     5406.5(3)
_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    'OLEX2 (Dolomanov, 2009)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.06653
_diffrn_orient_matrix_UB_12      0.01717
_diffrn_orient_matrix_UB_13      -0.04057
_diffrn_orient_matrix_UB_21      -0.01181
_diffrn_orient_matrix_UB_22      0.05087
_diffrn_orient_matrix_UB_23      0.00088
_diffrn_orient_matrix_UB_31      0.02655
_diffrn_orient_matrix_UB_32      -0.01954
_diffrn_orient_matrix_UB_33      0.03847
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.153
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            33553
_diffrn_reflns_theta_full        25.39
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         4.86
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2112.0
_exptl_crystal_size_max          .27
_exptl_crystal_size_mid          .045
_exptl_crystal_size_min          .03
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1685
_refine_ls_number_reflns         19142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.1850
_refine_ls_R_factor_gt           0.0949
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.001
_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          0.2042
_refine_ls_wR_factor_ref         0.2533
_reflns_number_gt                9918
_reflns_number_total             19142
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.1265-s3.cif
_cod_data_source_block           B
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P -1          '
_cod_original_formula_sum        'C144 H110 Cl2 O6 '
_cod_database_code               1508173