Pseudopolymorphs ‒ a variety of self-organization of para-sulphonato-calix[8]arene and phenanthroline in the solid state
Leśniewska, Barbara; Coleman, Anthony W.; Tauran, Yannick; Perret, Florent; Suwińska, Kinga; CrystEngComm 18 (2016) 8858–; doi:10.1039/C6CE01753C

data_7226969
_publ_section_title
;
 Pseudopolymorphs -- a variety of self-organization of
 para-sulphonato-calix[8]arene and phenanthroline in the solid state
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              8858
_journal_paper_doi               10.1039/C6CE01753C
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C56 H40 O32 S8 8-, 8(C12 H9 N2 1+), 15H2O'
_chemical_formula_sum            'C152 H142 N16 O47 S8'
_chemical_formula_weight         3201.30
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-11-19 deposited with the CCDC.
2016-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                76.131(2)
_cell_angle_beta                 71.402(3)
_cell_angle_gamma                86.574(3)
_cell_formula_units_Z            2
_cell_length_a                   18.0000(9)
_cell_length_b                   18.933(1)
_cell_length_c                   28.187(2)
_cell_measurement_reflns_used    110028
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.85
_cell_measurement_theta_min      2.75
_cell_volume                     8837.5(9)
_computing_cell_refinement
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_data_collection
'Collect data collection software (Nonius B.V., 1998)'
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  KappaApexII
_diffrn_measurement_method       '\f and \w scans'
_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  0.2024
_diffrn_reflns_av_sigmaI/netI    0.1767
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            48332
_diffrn_reflns_theta_full        18.84
_diffrn_reflns_theta_max         18.84
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3340.0
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       0.0054(10)
_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   1.678
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2691
_refine_ls_number_reflns         13785
_refine_ls_number_restraints     2899
_refine_ls_restrained_S_all      1.632
_refine_ls_R_factor_all          0.3207
_refine_ls_R_factor_gt           0.2200
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4847
_refine_ls_wR_factor_ref         0.5243
_reflns_number_gt                6838
_reflns_number_total             13785
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c6ce01753c2.cif
_cod_data_source_block           sc8_phen
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7226969--7226971.cif.
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_cod_database_code               7226969