A new packing motif for para-sulfonatocalix[4]arene: the solid state structure of the para-sulfonatocalix[4]arene d-arginine complex
Lazar, Adina; Da Silva, Eric; Navaza, Alda; Barbey, Carole; Coleman, Anthony W.; Chemical Communications  (2004) 2162–2163; doi:10.1039/b408863h

data_7111410
_publ_section_title
;
 A new packing motif for para-sulfonatocalix[4]arene: the solid state
 structure of the para-sulfonatocalix[4]arene d-arginine complex
;
_journal_issue                   19
_journal_name_full               'Chemical Communications'
_journal_page_first              2162
_journal_page_last               2163
_journal_paper_doi               10.1039/b408863h
_journal_year                    2004
_chemical_formula_moiety         4(C28H25O10P2)6(C6H14N4O2)26H2O
_chemical_formula_sum            'C148 H232 N24 O101.7 S16'
_chemical_formula_weight         4487.74
_chemical_name_common
'calix[4]arene dihydroxyphosphonic acid D-Arginine'
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_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_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.750(4)
_cell_angle_beta                 74.872(5)
_cell_angle_gamma                85.978(5)
_cell_formula_units_Z            1
_cell_length_a                   12.306(3)
_cell_length_b                   20.590(4)
_cell_length_c                   21.349(4)
_cell_measurement_temperature    125(2)
_cell_volume                     5137.0(19)
_computing_cell_refinement       'DENZO (Ottwinowsky & Minor, 1997)'
_computing_data_collection       'NONIUS (NONIUS, 2000)'
_computing_data_reduction        'DENZO (Ottwinowsky & Minor, 1997)'
_computing_molecular_graphics    'Turbo FRODO, DS ViewerPro'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'AMoRe (Navaza, 1994)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       rotation
_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  0.1268
_diffrn_reflns_av_sigmaI/netI    0.2139
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30047
_diffrn_reflns_theta_full        25.64
_diffrn_reflns_theta_max         25.64
_diffrn_reflns_theta_min         2.78
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.275
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallepiped
_exptl_crystal_F_000             2358
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2317
_refine_ls_number_reflns         17695
_refine_ls_number_restraints     1110
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.2224
_refine_ls_R_factor_gt           0.0970
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2065
_refine_ls_wR_factor_ref         0.2592
_reflns_number_gt                7617
_reflns_number_total             17695
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b408863hsup1.cif
_cod_data_source_block           C4diPDArg
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5137.0(18)
_cod_original_sg_symbol_H-M      P1
_cod_original_formula_sum        'C148 H232 N24 O101.70 S16'
_cod_database_code               7111410