Generation of 2D organic microsheets from protonated melamine derivatives: suppression of the self assembly of a particular dimension by introduction of alkyl chains
Xu, Jun; Wu, Guanglu; Wang, Zhiqiang; Zhang, Xi; Chemical Science 3 (2012) 3227–; doi:10.1039/c2sc20871g

data_1515240
_publ_section_title
;
 Generation of 2D organic microsheets from protonated melamine
 derivatives: suppression of the self assembly of a particular dimension
 by introduction of alkyl chains
;
_journal_issue                   11
_journal_name_full               'Chemical Science'
_journal_page_first              3227
_journal_paper_doi               10.1039/c2sc20871g
_journal_volume                  3
_journal_year                    2012
_chemical_formula_moiety         'C11 H23 N6, Cl '
_chemical_formula_sum            'C11 H23 Cl N6'
_chemical_formula_weight         274.80
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.395(8)
_cell_angle_beta                 95.279(8)
_cell_angle_gamma                92.673(7)
_cell_formula_units_Z            2
_cell_length_a                   4.4289(4)
_cell_length_b                   9.6455(18)
_cell_length_c                   17.6718(18)
_cell_measurement_reflns_used    1328
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3.2
_cell_volume                     735.28(17)
_computing_cell_refinement       'CrysAlisPro (Oxford, 2011)'
_computing_data_collection       'CrysAlisPro (Oxford, 2011)'
_computing_data_reduction        'CrysAlisPro (Oxford, 2011)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0778
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4647
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.51
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.255
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro (Oxford, 2011)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.236
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2901
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.289
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0772
_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^)+(0.0010P)^2^+1.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1493
_reflns_number_gt                2228
_reflns_number_total             2901
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c2sc20871g.txt
_cod_data_source_block           exp_346
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        735.27(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1515240