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_7049870
_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            'C26 H20 N4 O5 Re'
_chemical_formula_weight         654.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 90.308(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7123(2)
_cell_length_b                   11.2312(3)
_cell_length_c                   24.3530(6)
_cell_measurement_temperature    296(2)
_cell_volume                     2382.90(10)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            34815
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.527
_diffrn_reflns_theta_min         1.672
_exptl_absorpt_coefficient_mu    5.145
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_F_000             1276
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.235
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0375P)^2^+6.9220P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.0972
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4054
_reflns_number_total             4418
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00901a2.cif
_cod_data_source_block           shelx
_cod_database_code               7049870
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              65873