Dicarbohydrazide based chemosensors for copper and cyanide ions via a displacement approach
Yadav, Neetu; Singh, Ashok Kumar; New Journal of Chemistry 42 (2018) 6023–; doi:10.1039/C8NJ00230D

data_7059039
_publ_section_title
;
 Dicarbohydrazide based chemosensors for copper and cyanide ions via a
 displacement approach
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6023
_journal_paper_doi               10.1039/C8NJ00230D
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C37 H25 N5 O2, C2 H6 O S'
_chemical_formula_sum            'C39 H31 N5 O3 S'
_chemical_formula_weight         649.75
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-05-25 deposited with the CCDC.
2018-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.782(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.0344(4)
_cell_length_b                   8.1177(3)
_cell_length_c                   20.1951(8)
_cell_measurement_reflns_used    17720
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.314
_cell_measurement_theta_min      2.408
_cell_volume                     1629.87(11)
_computing_cell_refinement       'Bruker Kappa Apex'
_computing_data_collection       'Bruker Kappa Apex'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 2.408
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_sigmaI/netI    0.2026
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17690
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADAB; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       squre
_exptl_crystal_F_000             680.0
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.89(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.794
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         8133
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.793
_refine_ls_R_factor_all          0.1766
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0603P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1592
_reflns_number_gt                2584
_reflns_number_total             8133
_reflns_threshold_expression     'I > 2sigma(I)'
_cod_data_source_file            c8nj00230d2.cif
_cod_data_source_block           shelx
_cod_original_sg_number          14
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7059039
_shelx_res_checksum              89990