Sonochemical synthesis of a trinuclear Cu(ii) complex with open coordination sites for the differentiable optical detection of volatile amines
Klongdee, Fatima; Leelasubcharoen, Somying; Youngme, Sujittra; Boonmak, Jaursup; RSC Advances 11 (2021) 12218–12226; doi:10.1039/D1RA01151K

data_7242551
_publ_section_title
;
 Sonochemical synthesis of a trinuclear Cu(ii) complex with open
 coordination sites for the differentiable optical detection of volatile
 amines
;
_journal_issue                   20
_journal_name_full               'RSC Advances'
_journal_page_first              12218
_journal_page_last               12226
_journal_paper_doi               10.1039/D1RA01151K
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C30 H28 Cu3 N10 O12'
_chemical_formula_sum            'C30 H28 Cu3 N10 O12'
_chemical_formula_weight         911.24
_chemical_name_common
{tetraaqua-bis(2,2'-dipyridylamine)-bis(mu-pyrazole-3,5-dicarbarboxylato)tricopper(II)}
_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
;
2021-02-09 deposited with the CCDC.	2021-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                106.045(6)
_cell_angle_beta                 104.318(7)
_cell_angle_gamma                99.588(6)
_cell_formula_units_Z            1
_cell_length_a                   7.5789(18)
_cell_length_b                   9.937(2)
_cell_length_c                   11.529(3)
_cell_measurement_reflns_used    1789
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.228
_cell_measurement_theta_min      3.381
_cell_volume                     782.4(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       BrukerAPEX2
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    SHELXL
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
;
Bruker D8 QUEST PHOTON 100
;
_diffrn_measurement_method       '\fand\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1232
_diffrn_reflns_av_unetI/netI     0.1164
_diffrn_reflns_Laue_measured_fraction_full 0.901
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9594
_diffrn_reflns_point_group_measured_fraction_full 0.901
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        24.511
_diffrn_reflns_theta_max         24.511
_diffrn_reflns_theta_min         3.145
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.107
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_description       block
_exptl_crystal_F_000             461
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.072
_refine_diff_density_min         -1.168
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         2359
_refine_ls_number_restraints     214
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1535
_refine_ls_R_factor_gt           0.0894
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1442P)^2^+4.1594P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2246
_refine_ls_wR_factor_ref         0.2598
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1465
_reflns_number_total             2359
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra01151k2.cif
_cod_data_source_block           Cupzdcdpyam1_a
_cod_database_code               7242551
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.866
_shelx_estimated_absorpt_t_max   0.939
_shelx_res_checksum              47180