s-Heptazine oligomers: promising structural models for graphitic carbon nitride
Zambon, A.; Mouesca, J.-M.; Gheorghiu, C.; Bayle, P. A.; Pécaut, J.; Claeys-Bruno, M.; Gambarelli, S.; Dubois, L.; Chem. Sci. 7 (2016) 945–; doi:10.1039/C5SC02992A

data_1540458
_publ_section_title
;
 s-Heptazine oligomers: promising structural models for graphitic carbon
 nitride
;
_journal_issue                   2
_journal_name_full               'Chem. Sci.'
_journal_page_first              945
_journal_paper_doi               10.1039/C5SC02992A
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C60 H91 N21 O4'
_chemical_formula_weight         1170.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-02-26 deposited with the CCDC.
2015-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.333(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.4140(19)
_cell_length_b                   11.9388(9)
_cell_length_c                   25.308(2)
_cell_measurement_reflns_used    3926
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.4490
_cell_measurement_theta_min      3.1940
_cell_volume                     6430.7(9)
_computing_cell_refinement
;
Agilent Technologies, (2013), CrysAlisPro Software system, 
version 1.171. 37.35, Agilent Technologies UK Ltd, Oxford, UK
;
_computing_data_collection
;
Agilent Technologies, (2013), CrysAlisPro Software system, 
version 1.171.37.35, Agilent Technologies UK Ltd, Oxford, UK
;
_computing_data_reduction
;
Agilent Technologies, (2013), CrysAlisPro Software system, 
version 1.171. 37.35, Agilent Technologies UK Ltd, Oxford, UK
;
_computing_molecular_graphics
;
Mercury 3.1 New software for searching the Cambridge Structural Database 
and visualizing crystal structures (I.J. Bruno, J.C. Cole, P.R. Edgington, 
M. Kessler, C.F. Macrae, P. McCabe, J. Pearson, R. Taylor, 
Acta Cryst., 2002, B58, 389-397)
;
_computing_publication_material
;
SHELXL-2013 
(Sheldrick, Acta Cryst. A64, 112-122)
;
_computing_structure_refinement
;
OLEX2: a complete structure solution, refinement and analysis program 
(O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and 
H. Puschmann. J. Appl. Cryst. 2009, 42, 339-34).
;
_computing_structure_solution
;
SUPERFLIP program (Palatinus, L. & Chapuis, G. J. Appl. Cryst., 2007,
 40, 786-790)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9653
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -48.00   69.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -       25.2489  -19.0000  150.0000 117

  2 omega   -5.00   95.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -       25.2489   77.0000  -60.0000 100

  3 omega   35.00  101.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -       25.2489  178.0000 -150.0000 66

  4 omega -102.00  -14.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.9676  153.0000   98.0000 88

  5 omega -104.00  -32.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.9676  178.0000 -150.0000 72

  6 omega  -96.00  -51.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.9676  -57.0000  150.0000 45

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1151
_diffrn_reflns_av_unetI/netI     0.1329
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            56382
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.918
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.987
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_description       block
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.286
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.115
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         13115
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1552
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0393P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1495
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6717
_reflns_number_total             13115
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc02992a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 1540457--1540458.cif.'
_cod_database_code               1540458
_shelx_estimated_absorpt_t_min   0.977
_shelx_estimated_absorpt_t_max   0.991
_shelxl_version_number           2013-4
_shelx_res_checksum              98525
_shelx_hkl_checksum              92033