Mechanical motion in the solid state and molecular recognition: reversible cis‒trans transformation of an organic receptor in a solid‒liquid crystalline state reaction triggered by anion exchange
Madhu, Vedichi; Sabbani, Supriya; Kishore, Ravada; Naik, Indravath K.; Das, Samar K.; CrystEngComm 17 (2015) 3219–; doi:10.1039/C5CE00449G

data_7220009
_publ_section_title
;
 Mechanical motion in the solid state and molecular recognition:
 reversible cis--trans transformation of an organic receptor in a
 solid--liquid crystalline state reaction triggered by anion exchange
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              3219
_journal_paper_doi               10.1039/C5CE00449G
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C34 H24 N4 S10 Zn'
_chemical_formula_sum            'C34 H24 N4 S10 Zn'
_chemical_formula_weight         874.54
_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
;
2015-03-03 deposited with the CCDC.
2015-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                71.519(5)
_cell_angle_beta                 79.676(5)
_cell_angle_gamma                87.614(5)
_cell_formula_units_Z            2
_cell_length_a                   11.011(3)
_cell_length_b                   11.867(4)
_cell_length_c                   18.154(6)
_cell_measurement_temperature    100(2)
_cell_volume                     2213.1(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20337
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_T_max  25.97
_exptl_absorpt_correction_T_min  2.41
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         1.722
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         7508
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.311
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0691
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1150P)^2^+1.9229P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1876
_refine_ls_wR_factor_ref         0.1992
_reflns_number_gt                5645
_reflns_number_total             7508
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00449g2.cif
_cod_data_source_block           compound
_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 3105 2015-03-04 15:46:00Z robertas 

 Adding full bibliography for 7220009.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7220009