Bromine substituted aminonaphthoquinones: Synthesis, Characterization, DFT and metal ion binding studies†
Salunke-Gawali, Sunita; Agarwal, Gunjan; Lande, Deepali N.; Chakravarty, Debamitra; Gejji, Shridhar P.; Patil, Amit Shrinivas; Gosavi, Prajkta; RSC Adv.  (2016) –; doi:10.1039/C6RA20970J

data_7226491
_publ_section_title
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 Bromine substituted aminonaphthoquinones: Synthesis, Characterization,
 DFT and metal ion binding studies&#x2020;
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_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA20970J
_journal_year                    2016
_chemical_formula_moiety         'C15 H10 Br N O2 S'
_chemical_formula_sum            'C15 H10 Br N O2 S'
_chemical_formula_weight         348.21
_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
_audit_update_record
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2016-01-12 deposited with the CCDC.
2016-09-01 downloaded from the CCDC.
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_cell_angle_alpha                91.4380(6)
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_cell_angle_gamma                96.9860(7)
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_cell_measurement_temperature    296(2)
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_cell_measurement_theta_min      2.80
_cell_volume                     707.86(3)
_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker PHOTON 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25998
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.396
_diffrn_reflns_theta_min         2.650
_exptl_absorpt_coefficient_mu    3.050
_exptl_absorpt_correction_T_max  0.694
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            red
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_exptl_crystal_description       PLATE
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_exptl_crystal_size_max          0.27
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_refine_ls_extinction_coef       0.0049(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_hydrogen_treatment    RIDING
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.305
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0592
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0938
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2325
_reflns_number_total             3546
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra20970j2.cif
_cod_data_source_block           DBrNq2AMT
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
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_cod_database_code               7226491
_shelxl_version_number           2014-3
_shelx_res_checksum              31219