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_7226971
_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 H36 O32 S8 11,5-, 11,5(C12 H9 N2 +), 24H2 O'
_chemical_formula_sum            'C388 H375 N46 O112 S16'
_chemical_formula_weight         7987.31
_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                97.318(3)
_cell_angle_beta                 99.924(2)
_cell_angle_gamma                95.529(3)
_cell_formula_units_Z            1
_cell_length_a                   14.8749(4)
_cell_length_b                   20.9698(8)
_cell_length_c                   30.2225(9)
_cell_measurement_reflns_used    17165
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.3157
_cell_measurement_theta_min      3.4185
_cell_volume                     9142.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2974
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            67527
_diffrn_reflns_theta_full        71.38
_diffrn_reflns_theta_max         71.38
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    1.712
_exptl_absorpt_correction_T_max  0.6747
_exptl_absorpt_correction_T_min  0.5481
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4177.0
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3170
_refine_ls_number_reflns         34692
_refine_ls_number_restraints     1074
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0778
_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^)+(0.1648P)^2^+20.0671P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2460
_refine_ls_wR_factor_ref         0.2607
_reflns_number_gt                26688
_reflns_number_total             34692
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c6ce01753c2.cif
_cod_data_source_block           s4a12_pen
_cod_depositor_comments
'Adding full bibliography for 7226969--7226971.cif.'
_cod_original_cell_volume        9142.7(5)
_cod_database_code               7226971