Tuning of azine derivatives for selective recognition of Ag(+) with the in vitro tracking of endophytic bacteria in rice root tissue.
Ghosh, Abhijit; Adhikari, Sangita; Ta, Sabyasachi; Banik, Avishek; Dangar, Tushar Kanti; Mukhopadhyay, Subhra Kanti; Matalobos, Jesús Sanmartín; Brandão, Paula; Félix, Vítor; Das, Debasis; Dalton transactions (Cambridge, England : 2003) 45 (2016) 19491–19499; doi:10.1039/c6dt03117j

data_7041151
_publ_section_title
;
 Tuning of azine derivatives for selective recognition of Ag(+) with the
 in vitro tracking of endophytic bacteria in rice root tissue.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19491
_journal_page_last               19499
_journal_paper_doi               10.1039/c6dt03117j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C54 H66 Ag2 N14 O6, C H2 Cl2'
_chemical_formula_sum            'C55 H68 Ag2 Cl2 N14 O6'
_chemical_formula_weight         1307.87
_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-2016/4
_audit_update_record
;
2016-11-03 deposited with the CCDC.
2016-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                71.209(2)
_cell_angle_beta                 76.812(2)
_cell_angle_gamma                79.526(2)
_cell_formula_units_Z            1
_cell_length_a                   9.7677(6)
_cell_length_b                   11.6665(6)
_cell_length_c                   13.4972(8)
_cell_measurement_reflns_used    530
_cell_measurement_temperature    149(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.80
_cell_volume                     1407.87(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
'Mercury CSD 2.0 (C. F. Macrae, et al J. Appl. Cryst., 41, 466-470, 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS 2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      149(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 QUEST CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            66638
_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         30.617
_diffrn_reflns_theta_min         2.076
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker, 2014)'
_exptl_crystal_colour            bronze
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       plate
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.140
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_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         8626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0255
_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^)+(0.0344P)^2^+0.6506P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0669
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7637
_reflns_number_total             8626
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03117j2.cif
_cod_data_source_block           compound_Ag_LL
_cod_depositor_comments
'Adding full bibliography for 7041149--7041154.cif.'
_cod_database_code               7041151
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.890
_shelx_estimated_absorpt_t_max   0.975
_shelx_res_checksum              90457