Experimental and theoretical investigation of a metalloreceptor bearing a [Re(CO)3]+ core incorporating a multifunctional ligand: selective reactivity towards Zn2+ and CN− ions
Das, Tapashi; Rajak, Kajal Krishna; Dalton Transactions  (2019) –; doi:10.1039/C9DT00901A

data_7049871
_publ_section_title
;
 Experimental and theoretical investigation of a metalloreceptor bearing a
 [Re(CO)3]+ core incorporating a multifunctional ligand: selective
 reactivity towards Zn2+ and CN&#x2212; ions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT00901A
_journal_year                    2019
_chemical_formula_sum            'C25 H15 N4 O4 Re'
_chemical_formula_weight         621.61
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-04-13 deposited with the CCDC.    2019-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   22.5847(5)
_cell_length_b                   22.5847(5)
_cell_length_c                   17.1723(5)
_cell_measurement_temperature    296(2)
_cell_volume                     8759.1(4)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            73311
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         1.490
_exptl_absorpt_coefficient_mu    5.591
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_F_000             4800
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.789
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.789
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.5993P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.1011
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4116
_reflns_number_total             5043
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00901a2.cif
_cod_data_source_block           shelx_CCDC1
_cod_original_cell_volume        8759.1(5)
_cod_database_code               7049871
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.488
_shelx_estimated_absorpt_t_max   0.663
_shelx_res_checksum              52229