5,11,17,23-Tetra-<i>tert</i>-butyl-25,27-bis[2-(4-nitrophenoxy)ethoxy]calix[4]arene-26,28-diol acetonitrile tetrasolvate
Yuan, Jiu-Mao; Gao, Yong-Hong; Ma, Jian-Ping; Guo, Dian-Shun; Acta Crystallographica Section E 65 (2009) o1336–o1337; doi:10.1107/S1600536809018212

data_2222180
_publ_section_title
;5,11,17,23-Tetra-<i>tert</i>-butyl-25,27-bis[2-(4-nitrophenoxy)ethoxy]calix[4]arene-26,28-diol
 acetonitrile tetrasolvate
;
_journal_coeditor_code           XU2512
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1336
_journal_page_last               o1337
_journal_paper_doi               10.1107/S1600536809018212
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C60 H70 N2 O10, 4C2 H3 N'
_chemical_formula_moiety         'C60 H70 N2 O10, 4(C2 H3 N)'
_chemical_formula_sum            'C68 H82 N6 O10'
_chemical_formula_weight         1143.40
_chemical_name_systematic
;
5,11,17,23-Tetra-<i>tert</i>-butyl-25,27-bis[2-(4-
nitrophenoxy)ethoxy]calix[4]arene-26,28-diol acetonitrile tetrasolvate
;
_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                71.978(3)
_cell_angle_beta                 84.022(3)
_cell_angle_gamma                82.230(3)
_cell_formula_units_Z            2
_cell_length_a                   13.195(3)
_cell_length_b                   13.388(3)
_cell_length_c                   19.692(5)
_cell_measurement_reflns_used    4717
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.170
_cell_measurement_theta_min      2.605
_cell_volume                     3270.5(13)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0489
_diffrn_reflns_av_sigmaI/netI    0.1283
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15816
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.636
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         11155
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1572
_refine_ls_R_factor_gt           0.1140
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1473P)^2^+8.6696P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3039
_refine_ls_wR_factor_ref         0.3492
_reflns_number_gt                7114
_reflns_number_total             11155
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2512.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               2222180
_cod_database_fobs_code          2222180