Chains of fused rings in the hydrogen-bonded structure of <i>meso</i>-6,13-diamino-6,13-dimethyl-1,4,8,11-tetraazacyclotetradecane–2,2'-biphenol (1/2)
Lough, Alan J.; Gregson, Richard M.; Ferguson, George; Glidewell, Christopher; Acta Crystallographica Section C 56 (2000) 859–861; doi:10.1107/S0108270100005527

data_2011125
_publ_section_title
;Chains of fused rings in the hydrogen-bonded structure of
 <i>meso</i>-6,13-diamino-6,13-dimethyl-1,4,8,11-tetraazacyclotetradecane--2,2'-biphenol
 (1/2)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              859
_journal_page_last               861
_journal_paper_doi               10.1107/S0108270100005527
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C12 H32 N6, 2(C12 H9 O2)'
_chemical_formula_sum            'C36 H50 N6 O4'
_chemical_formula_weight         630.82
_chemical_name_systematic
;
meso-6,13-Diamino-6,13-dimethyl-1,4,8,11-
tetraazacyclotetradecane--2,2'-biphenol (1/2)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                83.841(2)
_cell_angle_beta                 82.063(2)
_cell_angle_gamma                79.433(3)
_cell_formula_units_Z            1
_cell_length_a                   7.3994(3)
_cell_length_b                   9.9179(4)
_cell_length_c                   11.3987(6)
_cell_measurement_reflns_used    4644
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      2.65
_cell_volume                     811.56(6)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD server software (Nonius, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976), PLATON (Spek, 2000)'
_computing_publication_material
'SHELXL-97  and WordPerfect macro PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full .977
_diffrn_measured_fraction_theta_max .977
_diffrn_measurement_device_type  Kappa-CCD
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .025
_diffrn_reflns_av_sigmaI/netI    .0528
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15144
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    .085
_exptl_absorpt_correction_T_max  .9898
_exptl_absorpt_correction_T_min  .9831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             340
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .12
_refine_diff_density_max         .309
_refine_diff_density_min         -.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         4644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          .0630
_refine_ls_R_factor_gt           .0452
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0461P)^2^+0.2179P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1169
_reflns_number_gt                3615
_reflns_number_total             4644
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            gg1003.cif
_cod_data_source_block           IV
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_database_code               2011125
_cod_database_fobs_code          2011125