Tetraaza[3.3.3.3]- and hexaaza[3.3.3.3.3.3]paracyclophane derivatives
Tinant, Bernard; Declercq, Jean-Paul; Lepropre, Guy; Fastrez, Jacques; Acta Crystallographica Section C 50 (1994) 1982–1985; doi:10.1107/S0108270194005421

data_2010328
_publ_section_title
;
 Tetraaza[3.3.3.3]- and hexaaza[3.3.3.3.3.3]paracyclophane derivatives
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1982
_journal_page_last               1985
_journal_paper_doi               10.1107/S0108270194005421
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C44 H52 N4 O8'
_chemical_formula_sum            'C44 H52 N4 O8'
_chemical_formula_weight         764.90
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                80.760(10)
_cell_angle_beta                 81.710(10)
_cell_angle_gamma                80.710(10)
_cell_formula_units_Z            2
_cell_length_a                   14.6630(10)
_cell_length_b                   10.1090(10)
_cell_length_c                   14.8370(10)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      3
_cell_volume                     2126.4(3)
_computing_cell_refinement       'local program'
_computing_data_collection       'local program'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'PLUTO (Motherwell & Clegg, 1978)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Huber four circle diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7656
_diffrn_reflns_theta_max         67.49
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        '4 corrected'
_diffrn_standards_interval_count 50
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.244
_refine_ls_extinction_coef       0.0038(6)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.006
_refine_ls_goodness_of_fit_obs   1.255
_refine_ls_hydrogen_treatment    'refU with U common for all H'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         7656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_restrained_S_obs      1.255
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_obs          0.0691
_refine_ls_shift/esd_max         0.420
_refine_ls_shift/esd_mean        0.028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1306P)^2^] where P=(F~o~^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2215
_refine_ls_wR_factor_obs         0.2002
_reflns_number_observed          4260
_reflns_number_total             7656
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            na1104.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' calc w =
1/[\s^2^(Fo^2^)+(0.1306P)^2^] where P=(F~o~^2^+2F~c~^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.1306P)^2^] where P=(F~o~^2^+2F~c~^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2010328