Dinuclear complexes of Mn, Co, Zn and Cd assembled with 1,4-cyclohexanedicarboxylate: synthesis, crystal structures and acetonitrile fluorescence sensing properties
Rosales-Vázquez, Luis D.; Martínez-Otero, Diego; Sánchez-Mendieta, Víctor; Jaramillo-García, Jonathan; Téllez-López, Antonio; Escudero, Roberto; Morales, Francisco; Valdes-García, Josue; Dorazco-González, Alejandro; New Journal of Chemistry 44 (2020) 10317–10325; doi:10.1039/D0NJ01410A

data_7059621
_publ_section_title
;
 Dinuclear complexes of Mn, Co, Zn and Cd assembled with
 1,4-cyclohexanedicarboxylate: synthesis, crystal structures and
 acetonitrile fluorescence sensing properties
;
_journal_issue                   25
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10317
_journal_page_last               10325
_journal_paper_doi               10.1039/D0NJ01410A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C36 H40 Cd2 N4 O10, 2(H2 O)'
_chemical_formula_sum            'C36 H44 Cd2 N4 O12'
_chemical_formula_weight         949.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-04-04 deposited with the CCDC.	2020-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                88.0818(7)
_cell_angle_beta                 70.4169(7)
_cell_angle_gamma                72.3874(7)
_cell_formula_units_Z            1
_cell_length_a                   9.3550(4)
_cell_length_b                   9.9500(4)
_cell_length_c                   10.8783(5)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.43
_cell_volume                     906.68(7)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16817
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_min         1.993
_diffrn_source                   'Incoatec ImuS'
_exptl_absorpt_coefficient_mu    1.243
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Sheldrick'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_description       Prism
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.445
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.126
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4159
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0183
_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^)+(0.0180P)^2^+0.5904P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0445
_refine_ls_wR_factor_ref         0.0449
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4047
_reflns_number_total             4159
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj01410a2.cif
_cod_data_source_block           mo_079GOI16_0m
_cod_depositor_comments
;Adding full bibliography for 7059620--7059623.cif.

 Adding full bibliography for 7059620--7059623.cif.
;
_cod_database_code               7059621
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.608
_shelx_estimated_absorpt_t_max   0.859
_shelx_res_checksum              54187