25,26,27,28-tetrakis(1-Propoxy)calix(4)arene-5,17-dicarboxylic acid
Gelbrich, Thomas; Light, Mark E.; Prokes, I.; Tucker, J. H. R.; Dudic, M.; Miyaji, H.; Hursthouse, Michael B.; Stibor, I.; Lhotak, P. L.; Brammer, L.; Crystal Structure Report Archive  (2001) 65–; doi:

data_1519297
_publ_section_title
;
 25,26,27,28-tetrakis(1-Propoxy)calix(4)arene-5,17-dicarboxylic acid
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              65
_journal_year                    2001
_chemical_formula_sum            'C42 H48 O8'
_chemical_formula_weight         680.80
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.581(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7592(4)
_cell_length_b                   25.9714(9)
_cell_length_c                   12.6411(5)
_cell_measurement_reflns_used    17459
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.91
_cell_volume                     3835.2(2)
_computing_cell_refinement       'DENZO & COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO & COLLECT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       '\F & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0911
_diffrn_reflns_av_sigmaI/netI    0.1302
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22870
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9944
_exptl_absorpt_correction_T_min  0.9920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.226
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.0035(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         6703
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1671
_refine_ls_R_factor_gt           0.0726
_refine_ls_shift/su_max          0.232
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0851P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1925
_reflns_number_gt                3374
_reflns_number_total             6703
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-65.cif
_cod_data_source_block           01src831
_cod_depositor_comments
;
Citation :
Gelbrich, Thomas and Light, Mark E. and Prokes, I. and Tucker, J. H. R. and 
Dudic, M. and Miyaji, .H. and Hursthouse, Michael B. and Stibor, I. and 
Lhotak, P. L. and Brammer, L. (2001) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/65)

More at:
http://ecrystals.chem.soton.ac.uk/65/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1519297