A synthetic co-crystal prepared by cooperative single-crystal-to-single-crystal solid-state Diels-Alder reaction.
Khorasani, S.; Fernandes, M. A.; Chemical communications (Cambridge, England) 53 (2017) 4969–4972; doi:10.1039/c6cc07628a

data_7119958
_publ_section_title
;
 A synthetic co-crystal prepared by cooperative
 single-crystal-to-single-crystal solid-state Diels-Alder reaction.
;
_journal_issue                   36
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4969
_journal_page_last               4972
_journal_paper_doi               10.1039/c6cc07628a
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety
;
C30 H23 Br N2 O4 S2, C14 H9 Br
;
_chemical_formula_sum            'C44 H32 Br2 N2 O4 S2'
_chemical_formula_weight         876.65
_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
;
2017-03-22 deposited with the CCDC.
2017-04-12 downloaded from the CCDC.
;
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_computing_cell_refinement       'Bruker SAINT'
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_computing_publication_material  'Bruker SHELXTL'
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_diffrn_ambient_temperature      173(2)
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_exptl_absorpt_process_details
;
Face indexed absorption corrections carried out with XPREP
;
_exptl_crystal_colour            yellow
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_exptl_crystal_description       block
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'Crystallisation of starting materials from dichloromethane followed by thermal solid-state reaction'
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_refine_ls_matrix_type           full
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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^)+(0.0234P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0826
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_reflns_number_gt                3863
_reflns_number_total             8620
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7119945--7119961.cif.'
_cod_original_cell_volume        1782.67(13)
_cod_database_code               7119958
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              16039