1,3-Bridged <i>p</i>-methyloctahomotetraoxacalix[4]arene‒bis-crown-3
Masci, Bernardo; Colapietro, Marcello; Portalone, Gustavo; Saccheo, Stefano; Acta Crystallographica Section C 58 (2002) o345–o346; doi:10.1107/S0108270102006868

data_2012749
_publ_section_title
;
 1,3-Bridged <i>p</i>-methyloctahomotetraoxacalix[4]arene--bis-crown-3
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o345
_journal_page_last               o346
_journal_paper_doi               10.1107/S0108270102006868
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C44 H52 O10'
_chemical_formula_moiety         'C44 H52 O10'
_chemical_formula_sum            'C44 H52 O10'
_chemical_formula_weight         740.89
_chemical_name_systematic
;
13,21,35,43-tetramethyl-3,6,9,17,25,28,31,39,46,49-
decaoxaheptacyclo[21.21.3^1,23^.3^11,33^.0^2,41^.0^10,15^.0^19,24^.0^32,37^]
pentaconta-1,10,12,14,19,21,23,32,34,36,41,43-dodecaene
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 137.36(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.982(5)
_cell_length_b                   14.154(3)
_cell_length_c                   27.612(2)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    293
_cell_measurement_theta_max      18.00
_cell_measurement_theta_min      14.00
_cell_volume                     7937(5)
_computing_cell_refinement       XCS
_computing_data_collection       'XCS (Colapietro et al., 1992)'
_computing_data_reduction        XCS
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'CAOS and PARST97 (Nardelli, 1995)'
_computing_structure_refinement  'CAOS  (Camalli & Spagna, 1994)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'Huber CS four-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            11136
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.853
_refine_ls_goodness_of_fit_ref   0.853
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         4754
_refine_ls_R_factor_all          0.052
_refine_ls_R_factor_gt           0.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(3.7038+0.0304F+0.0009F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.067
_refine_ls_wR_factor_gt          0.067
_refine_ls_wR_factor_ref         0.067
_reflns_number_gt                4754
_reflns_number_total             9464
_reflns_threshold_expression     F>3\s(F)
_cod_data_source_file            fg1641.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2012749
_cod_database_fobs_code          2012749