Synthesis, intermolecular interactions and biological activities of two new organic–inorganic hybrids C6H10N2,2Br and C6H10N2,2Cl·H2O
Hamdi, Intissar; Bkhairia, Intidhar; Roodt, Andreas; Roisnel, Thierry; Nasri, Moncef; Naïli, Houcine; RSC Advances 10 (2020) 5864–5873; doi:10.1039/C9RA09294C

data_7239875
_publ_section_title
;
 Synthesis, intermolecular interactions and biological activities of two
 new organic--inorganic hybrids C6H10N2,2Br and C6H10N2,2Cl&#x00B7;H2O
;
_journal_issue                   10
_journal_name_full               'RSC Advances'
_journal_page_first              5864
_journal_page_last               5873
_journal_paper_doi               10.1039/C9RA09294C
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C6 H10 Br2 N2'
_chemical_formula_weight         269.98
_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
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-05-27 deposited with the CCDC.	2020-01-17 downloaded from the CCDC.
;
_cell_angle_alpha                76.320(4)
_cell_angle_beta                 80.652(4)
_cell_angle_gamma                82.187(5)
_cell_formula_units_Z            2
_cell_length_a                   6.6560(9)
_cell_length_b                   7.7563(10)
_cell_length_c                   9.1524(12)
_cell_measurement_reflns_used    8571
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4
_cell_measurement_theta_min      1.2
_cell_volume                     450.65(10)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10622
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.460
_diffrn_reflns_theta_min         3.118
_exptl_absorpt_coefficient_mu    8.927
_exptl_absorpt_correction_T_max  0.240
_exptl_absorpt_correction_T_min  0.130
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.990
_exptl_crystal_description       prism
_exptl_crystal_F_000             260
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       0.073(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         2065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0204
_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^)+(0.0234P)^2^+0.2778P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0515
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1928
_reflns_number_total             2065
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra09294c2.cif
_cod_data_source_block           shelxl_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7239874--7239875.cif.'
_cod_database_code               7239875
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.811
_shelx_estimated_absorpt_t_max   0.902
_shelx_res_checksum              65325