Tri-s-triazine derivatives. Part I. From trichloro-tri-s-triazine to graphitic C~3~N~4~ structures
Kroke, Edwin; Schwarz, Marcus; Horath-Bordon, Elisabeth; Kroll, Peter; Noll, Bruce; Norman, Arlan D.; New Journal of Chemistry 26 (2002) 508–512; doi:10.1039/b111062b

data_7050804
_publ_section_title
;
 Tri-s-triazine derivatives. Part I. From trichloro-tri-s-triazine
 to graphitic C~3~N~4~ structures
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              508
_journal_page_last               512
_journal_paper_doi               10.1039/b111062b
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C26 H11 Cl10.5 N24.5 O1.5'
_chemical_formula_weight         1062.82
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.4770(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.2550(3)
_cell_length_b                   13.4512(2)
_cell_length_c                   26.8143(4)
_cell_measurement_reflns_used    6216
_cell_measurement_temperature    142(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1.63
_cell_volume                     7805.3(2)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      142(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0997
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            40278
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  0.9681
_exptl_absorpt_correction_T_min  0.8410
_exptl_absorpt_correction_type   'empirical from equivalents'
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-38.'
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4232
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         8520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.235
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0798
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0120P)^2^+82.3872P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1511
_reflns_number_gt                6354
_reflns_number_total             8520
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b111062b.txt
_cod_data_source_block           bc324fm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        7805.31(19)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C26 H11 Cl10.50 N24.50 O1.50'
_cod_database_code               7050804