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_7230402
_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  H34'
_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             2016-08-06T01:42:56-00:00
_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                80.390(2)
_cell_angle_beta                 88.453(4)
_cell_angle_gamma                86.193(2)
_cell_formula_units_Z            1
_cell_length_a                   9.8602(5)
_cell_length_b                   11.0507(6)
_cell_length_c                   16.8724(9)
_cell_measurement_reflns_used    7200
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.09
_cell_measurement_theta_min      2.4
_cell_measurement_wavelength     0.71073
_cell_volume                     1808.42(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 0.983
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       10
_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       -14
_diffrn_reflns_number            25393
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.873
_exptl_absorpt_coefficient_mu    0.352
_exptl_absorpt_correction_T_max  0.7584
_exptl_absorpt_correction_T_min  0.4853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS, 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     567
_refine_ls_number_reflns         7224
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0695P)^2^+0.8069P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1316
_reflns_Friedel_coverage         0
_reflns_number_gt                5042
_reflns_number_total             7224
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00089a2.cif
_cod_data_source_block           crystal_1_ph
_cod_depositor_comments
'Adding full bibliography for 7230398--7230403.cif.'
_cod_database_code               7230402
_shelx_estimated_absorpt_t_min   0.936
_shelx_estimated_absorpt_t_max   0.959