<i>trans</i>-(3<i>S</i>,5<i>S</i>,10<i>R</i>,12<i>R</i>)-1,8-Bis(2-cyanoethyl)-<i>C</i>-<i>meso</i>-3,5,7,7,10,12,14,14-octamethyl-1,4,8,11-tetraazacyclotetradecane
Roy, Tapashi G.; Hazari, Saroj K. S.; Dey, Benu K.; Miah, H. A.; Tiekink, Edward R. T.; Acta Crystallographica Section E 57 (2001) o524–o525; doi:10.1107/S160053680100784X

data_2200370
_publ_section_title
<i>trans</i>-(3<i>S</i>,5<i>S</i>,10<i>R</i>,12<i>R</i>)-1,8-Bis(2-cyanoethyl)-<i>C</i>-<i>meso</i>-3,5,7,7,10,12,14,14-octamethyl-1,4,8,11-tetraazacyclotetradecane
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o524
_journal_page_last               o525
_journal_paper_doi               10.1107/S160053680100784X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C24 H46 N6'
_chemical_formula_moiety         'C24 H46 N6'
_chemical_formula_sum            'C24 H46 N6'
_chemical_formula_weight         418.67
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.74(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.974(3)
_cell_length_b                   17.685(4)
_cell_length_c                   9.007(6)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    173
_cell_measurement_theta_max      10.4
_cell_measurement_theta_min      7.4
_cell_volume                     1255.4(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1996)
;
_computing_data_reduction
'TEXSAN for Windows (Molecular Structure Corporation, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et. al., 1994)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .013
_diffrn_reflns_av_sigmaI/netI    .055
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4008
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        30.0
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         3.2
_diffrn_standards_decay_%        1.6
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .07
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          .48
_exptl_crystal_size_mid          .44
_exptl_crystal_size_min          .40
_refine_diff_density_max         .28
_refine_diff_density_min         -.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         3652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          .078
_refine_ls_R_factor_gt           .045
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0749P)^2^+0.2245P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .143
_reflns_number_gt                2496
_reflns_number_total             3652
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya6025.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'P 2ybc'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200370
_cod_database_fobs_code          2200370