Selective detection of trinitrophenol by a Cd(ii)-based coordination compound
Dutta, Basudeb; Purkait, Rakesh; Bhunia, Suprava; Khan, Samim; Sinha, Chittaranjan; Mir, Mohammad Hedayetullah; RSC Advances 9 (2019) 38718–; doi:10.1039/C9RA08614E

data_7238058
_publ_section_title
;
 Selective detection of trinitrophenol by a Cd(ii)-based coordination
 compound
;
_journal_issue                   66
_journal_name_full               'RSC Advances'
_journal_page_first              38718
_journal_paper_doi               10.1039/C9RA08614E
_journal_volume                  9
_journal_year                    2019
_chemical_formula_sum            'C34 H26 Cd I2 N2'
_chemical_formula_weight         828.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-06-28 deposited with the CCDC.	2019-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.191(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.4498(19)
_cell_length_b                   7.4390(5)
_cell_length_c                   17.7851(12)
_cell_measurement_reflns_used    9774
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.29
_cell_volume                     3076.1(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      302(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37527
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         2.294
_exptl_absorpt_coefficient_mu    2.742
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_description       needle
_exptl_crystal_F_000             1592.0
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.099
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2703
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0329
_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^)+(0.0475P)^2^+11.6622P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0957
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2408
_reflns_number_total             2703
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra08614e2.cif
_cod_data_source_block           CdBL6_0m_a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7238058
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              24931