Growth-induced incommensurability observed in the organic co-crystal hexamethylenetetramine resorcinol
Rodriguez, Soraya MAria Belluga; Palatinus, Lukas; Chapuis, Gervais; Acta Crystallographica Section B 62 (2006) 1043–1050; doi:10.1107/S0108768106030382

data_2100706
_publ_section_title
;
 Growth-induced incommensurability observed in the organic co-crystal
 hexamethylenetetramine resorcinol
;
_journal_coeditor_code           SN5041
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1043
_journal_page_last               1050
_journal_paper_doi               10.1107/S0108768106030382
_journal_volume                  62
_journal_year                    2006
_chemical_formula_structural     'C6 H12 N4 . C6 H6 O2'
_chemical_formula_sum            'C12 H18 N4 O2'
_chemical_formula_weight         250.3
_chemical_name_common            'hexamethylenetetramine resorcinol'
_chemical_name_systematic        ' ?'
_space_group_ssg_name            Xmcm(0\b0)s0s
_symmetry_cell_setting           orthorhombic
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3474
_cell_length_b                   7.0763
_cell_length_c                   16.8321
_cell_modulation_dimension       1
_cell_volume                     1232.468
_computing_cell_refinement       'Xarea (Stoe & Cie GmbH, 2005)'
_computing_data_collection       'Xarea (Stoe & Cie GmbH, 2005)'
_computing_data_reduction        'Xarea (Stoe & Cie GmbH, 2005)'
_computing_molecular_graphics
'CrystalMaker (CrystalMaker Software Ltd., 2006)'
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_solution    'SHELXS (Sheldrick, 1997)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measurement_device_type  'IPDS II Stoe'
_diffrn_measurement_method
'Rotation method data acquisition using \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_av_sigmaI/netI    0.0094
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_index_m_1_max 1
_diffrn_reflns_limit_index_m_1_min -1
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26753
_diffrn_reflns_reduction_process
' Integration of the images was done by program Xarea (Stoe & Cie, 2005).'
_diffrn_reflns_theta_full        29.37
_diffrn_reflns_theta_max         29.37
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.2508
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.13
_refine_ls_extinction_coef       4.2(3)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.66
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     86
_refine_ls_number_reflns         2462
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0004F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0716
_reflns_number_gt                1098
_reflns_number_total             2462
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            sn5041.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'None' changed to 'none' 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 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'None' changed to 'none'
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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1232.5
_cod_database_code               2100706