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_7240862
_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            'C34 H42 Cl N9 O9'
_chemical_formula_weight         756.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-10-25 deposited with the CCDC.	2020-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.599(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.625(2)
_cell_length_b                   32.160(6)
_cell_length_c                   9.2409(17)
_cell_measurement_reflns_used    1769
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      2.30
_cell_volume                     3734.1(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_unetI/netI     0.1086
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            18607
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.266
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            colurless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       plates
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.032
_refine_diff_density_max         0.594
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_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         6556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.1483
_refine_ls_R_factor_gt           0.0946
_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^)+(0.0564P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1537
_refine_ls_wR_factor_ref         0.1700
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4188
_reflns_number_total             6556
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00909a2.cif
_cod_data_source_block           4coohdmf
_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_original_cell_volume        3734.1(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7240862
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.974
_shelx_estimated_absorpt_t_max   0.995
_shelx_res_checksum              20376