Crystal structure of 5,17-bis(N-tert-butylhydroxy-amine)-25,26,27, 28-tetrapropoxycalix[4]arene, C~48~H~66~N~2~O~6~
Hu, X.-J.; Yang, H.-J.; Liu, J.-K.; Zhang, H.; Li, Y.; Luo, Y.-H.; Wang, R.-J.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 329–331; doi:10.1515/ncrs.2006.0096

data_8102002
_publ_section_title
;
 Crystal structure of 5,17-bis(N-tert-butylhydroxy-amine)-25,26,27,
 28-tetrapropoxycalix[4]arene, C~48~H~66~N~2~O~6~
;
_journal_coden_ASTM              ZKNSFT
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              329
_journal_page_last               331
_journal_paper_doi               10.1515/ncrs.2006.0096
_journal_volume                  221
_journal_year                    2006
_chemical_formula_moiety         'C48 H66 N2 O6'
_chemical_formula_sum            'C48 H66 N2 O6'
_chemical_formula_weight         767.03
_chemical_name_systematic
; 
5,17-bis(N-tert-butylhydroxyamine)-25,26,27,28-tetrapropoxycalix[4]arene
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.9810(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.636(2)
_cell_length_b                   16.807(2)
_cell_length_c                   19.131(2)
_cell_measurement_reflns_used    56
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      13.22
_cell_measurement_theta_min      2.18
_cell_volume                     4585.7(10)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 1997) '
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       omega
_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  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9774
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         8079
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1329
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.01P)^2^+3.5P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1597
_reflns_number_gt                3824
_reflns_number_total             8079
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            1267-1816.cff
_cod_data_source_block           mnphso4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        4585.6(11)
_cod_original_sg_symbol_H-M      P12(1)/c1
_cod_database_code               8102002