Tuneable Hierarchical Self-Assembly of C3-Symmetric Triaminoguanidium-derivative into Rhombic Dodecahedral Morphology
Das, Amitava; Dey, Ananta; Maity, Arunava; Singha Mahapatra, Tufan; Suresh, Eringathodi; Mandal, Amal Kumar; CrystEngComm  (2020) –; doi:10.1039/D0CE00909A

data_7240861
_publ_section_title
;
 Tuneable Hierarchical Self-Assembly of C3-Symmetric
 Triaminoguanidium-derivative into Rhombic Dodecahedral Morphology
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00909A
_journal_year                    2020
_chemical_formula_sum            'C29 H35 Cl N6 O9 S2'
_chemical_formula_weight         711.20
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-12-22 deposited with the CCDC.	2020-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                88.521(3)
_cell_angle_beta                 89.943(3)
_cell_angle_gamma                68.863(3)
_cell_formula_units_Z            2
_cell_length_a                   10.3837(18)
_cell_length_b                   11.2946(19)
_cell_length_c                   15.743(3)
_cell_measurement_reflns_used    2568
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.89
_cell_measurement_theta_min      2.36
_cell_volume                     1721.5(5)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    'BRUKER SHAELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'BRUKER SHAELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD DETECTOR'
_diffrn_measurement_method       'PHI AND OMEGA SCANS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_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       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13415
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.934
_diffrn_source                   'SEALED TUBE'
_exptl_absorpt_coefficient_mu    0.291
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       plates
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.341
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.175
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         6678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0717P)^2^+1.3793P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1578
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4796
_reflns_number_total             6678
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00909a2.cif
_cod_data_source_block
Tris4-carboxybenzaldehydetriamonguanidiniumchloride
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7240861
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.907
_shelx_estimated_absorpt_t_max   0.951
_shelx_res_checksum              75704