<i>meso</i>-Octacyclopropylcalix[4]pyrrole ethanol solvate
Camiolo, Salvatore; Coles, Simon J.; Gale, Philip A.; Hursthouse, Michael B.; Paver, Michael A.; Acta Crystallographica Section E 57 (2001) o258–o260; doi:10.1107/S1600536801002719

data_2200226
_publ_section_title
;
 <i>meso</i>-Octacyclopropylcalix[4]pyrrole ethanol solvate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o258
_journal_page_last               o260
_journal_paper_doi               10.1107/S1600536801002719
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C44 H52 N4, C2 H6 O'
_chemical_formula_moiety         'C46 H58 N4 O'
_chemical_formula_sum            'C46 H58 N4 O'
_chemical_formula_weight         682.96
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 114.31(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.908(5)
_cell_length_b                   7.6861(15)
_cell_length_c                   22.947(5)
_cell_measurement_reflns_used    26741
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      3.1
_cell_volume                     3842.8(17)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO, COLLECT'
_computing_molecular_graphics
'CAMERON (Watkin et al., 1993) and PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w scans to fill Ewald sphere'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0842
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            25105
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         3.1
_exptl_absorpt_coefficient_mu    .07
_exptl_absorpt_correction_T_max  .997
_exptl_absorpt_correction_T_min  .984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          .22
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .05
_refine_diff_density_max         .566
_refine_diff_density_min         -.368
_refine_ls_goodness_of_fit_ref   1.575
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3463
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      .9895
_refine_ls_R_factor_gt           .088
_refine_ls_shift/su_max          .189
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .267
_reflns_number_gt                1983
_reflns_number_total             3463
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk6005.cif
_cod_data_source_block           s92
_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 1527 2010-12-29 10:47:43Z saulius 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3843.0(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2200226