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_7057942
_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            'C39 H28 N2 O9'
_chemical_formula_weight         668.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_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.
;
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_cell_angle_gamma                84.49(2)
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      0.893
_cell_volume                     1535.8(11)
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'BRUKER APEX-2 CCD'
_diffrn_measurement_method       hemisphere
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_diffrn_reflns_av_unetI/netI     0.1434
_diffrn_reflns_Laue_measured_fraction_full 0.995
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_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_theta_max         26.380
_diffrn_reflns_theta_min         0.893
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            white
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_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.26
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_exptl_crystal_size_min          0.18
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.1087
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.4515P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1583
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3150
_reflns_number_total             6141
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj04600j2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7057935--7057944.cif.'
_cod_original_cell_volume        1535.9(10)
_cod_database_code               7057942
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              46333
_shelx_hkl_checksum              84994