The crystal structure of 6,6′-((1E,1′E)-hydrazine-1,2-diylidenebis(methaneylylidene)) bis(2-bromo-4-nitrophenol) — dimethylsulfoxide (1/2), C14H8Br2N4O6⋅2(C2H6OS)
Ma, Ling; Yang, Ruoqi; Li, Jianqing; Zeitschrift für Kristallographie - New Crystal Structures 236 (2021) 823–825; doi:10.1515/ncrs-2021-0079

data_8104724
_publ_section_title
;
 The crystal structure of
 6,6&#x2032;-((1E,1&#x2032;E)-hydrazine-1,2-diylidenebis(methaneylylidene))
 bis(2-bromo-4-nitrophenol) --- dimethylsulfoxide (1/2),
 C14H8Br2N4O6&#x22C5;2(C2H6OS)
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              823
_journal_page_last               825
_journal_paper_doi               10.1515/ncrs-2021-0079
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C14 H8 Br2 N4 O6, 2(C2 H6 O S)'
_chemical_formula_sum            'C18 H20 Br2 N4 O8 S2'
_chemical_formula_weight         644.32
_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   geom
_cell_angle_alpha                85.578(5)
_cell_angle_beta                 85.942(5)
_cell_angle_gamma                86.310(5)
_cell_formula_units_Z            1
_cell_length_a                   6.1463(12)
_cell_length_b                   8.3637(16)
_cell_length_c                   12.461(3)
_cell_measurement_reflns_used    2265
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.68
_cell_measurement_theta_min      2.85
_cell_volume                     635.9(2)
_computing_cell_refinement       'Bruker SAINT (Bruker, 2012) [1]'
_computing_data_collection       'Bruker APEX3 (Bruker, 2012) [1]'
_computing_data_reduction        'Bruker SAINT (Bruker, 2012) [1]'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015) [4]'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015) [3]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker photon 100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_unetI/netI     0.1020
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8435
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.398
_diffrn_reflns_theta_min         2.447
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.400
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            ' yellow'
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_description       block
_exptl_crystal_F_000             322
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0382P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0983
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1586
_reflns_number_total             2602
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2021-0079_suppl.cif
_cod_data_source_block           sf180410aml-2_a
_cod_database_code               8104724
_shelx_estimated_absorpt_t_min   0.429
_shelx_estimated_absorpt_t_max   0.550