Crystal engineering with isosteric triether and triamine linked aromatic tri-carboxylic acids: iso-structurality and synthon interplay in their co-crystals and salts with bis(pyridyl) derivatives
Das, Debarati; Roy, Sandipan; Biradha, Kumar; New Journal of Chemistry 42 (2018) 19953–; doi:10.1039/C8NJ04600J

data_7057943
_publ_section_title
;
 Crystal engineering with isosteric triether and triamine linked aromatic
 tri-carboxylic acids: iso-structurality and synthon interplay in their
 co-crystals and salts with bis(pyridyl) derivatives
;
_journal_issue                   24
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19953
_journal_paper_doi               10.1039/C8NJ04600J
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C40 H35 N5 O6'
_chemical_formula_weight         681.73
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-09-10 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                92.7(2)
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker APEX-2 CCD'
_diffrn_measurement_method       hemisphere
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_diffrn_reflns_Laue_measured_fraction_max 0.944
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_exptl_absorpt_coefficient_mu    0.094
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.26
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0431P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1837
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2129
_reflns_number_total             6562
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj04600j2.cif
_cod_data_source_block           10
_cod_depositor_comments
'Adding full bibliography for 7057935--7057944.cif.'
_cod_original_cell_volume        1653(14)
_cod_database_code               7057943
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              92983
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