Thermally induced 1D to 2D polymer conversion accompanied by major packing changes in single-crystal-to-single-crystal transformation
Singh, Ashutosh S.; Ali, Amjad; Tiwari, Ranjay K.; Behera, Jogendra N.; Sun, Shih-Sheng; Chandrasekhar, Vadapalli; CrystEngComm 20 (2018) 2346–; doi:10.1039/C8CE00089A

data_7230401
_publ_section_title
;
 Thermally induced 1D to 2D polymer conversion accompanied by major
 packing changes in single-crystal-to-single-crystal transformation
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              2346
_journal_paper_doi               10.1039/C8CE00089A
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'S4  O18  N5  C30  H37'
_chemical_formula_sum            'C60 H74 N10 O36 S8'
_chemical_formula_weight         1767.77
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2016-08-06T03:12:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-09-19 deposited with the CCDC.
2018-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                80.528(2)
_cell_angle_beta                 88.607(3)
_cell_angle_gamma                86.101(2)
_cell_formula_units_Z            1
_cell_length_a                   9.8533(5)
_cell_length_b                   11.0612(6)
_cell_length_c                   16.9145(9)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.23
_cell_measurement_theta_min      2.42
_cell_measurement_wavelength     0.71073
_cell_volume                     1814.00(17)
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker Prospector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.978
_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       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24941
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.87
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.351
_exptl_absorpt_correction_T_max  0.7625
_exptl_absorpt_correction_T_min  0.4635
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     564
_refine_ls_number_reflns         7260
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      5.534
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0535P)^2^+1.5663P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1107
_reflns_Friedel_coverage         0
_reflns_number_gt                5665
_reflns_number_total             7260
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00089a2.cif
_cod_data_source_block           crystal_2_ph
_cod_depositor_comments
'Adding full bibliography for 7230398--7230403.cif.'
_cod_database_code               7230401
_shelx_estimated_absorpt_t_min   0.902
_shelx_estimated_absorpt_t_max   0.966