Formation of a water-mediated assembly of two neutral copper(ii) Schiff base fragments with a Cu2(NCS)4moiety: exploration of non-covalent C‒H⋯π(bimetallo ring) interactions
Roy, Sourav; Drew, Michael G. B.; Bauzá, Antonio; Frontera, Antonio; Chattopadhyay, Shouvik; CrystEngComm 20 (2018) 1679–; doi:10.1039/C7CE01473B

data_7230174
_publ_section_title
;
 Formation of a water-mediated assembly of two neutral copper(ii) Schiff
 base fragments with a Cu2(NCS)4moiety: exploration of non-covalent
 C--H&#x22EF;\p(bimetallo ring) interactions
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1679
_journal_paper_doi               10.1039/C7CE01473B
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C44 H50 Cu3 N6 O9 S2'
_chemical_formula_weight         1061.64
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-02-10 deposited with the CCDC.
2018-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                66.690(6)
_cell_angle_beta                 72.340(5)
_cell_angle_gamma                84.193(5)
_cell_formula_units_Z            2
_cell_length_a                   12.4225(7)
_cell_length_b                   13.0816(9)
_cell_length_c                   15.8045(9)
_cell_measurement_reflns_used    16054
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      3.33
_cell_volume                     2247.0(3)
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material
'SHELXL-2016/6, PLATON, WINGX (Ferrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Oxford Diffaction X-Calibor System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16054
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_min         3.331
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_exptl_absorpt_coefficient_mu    1.562
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_description       block
_exptl_crystal_F_000             1094
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         12604
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0551
_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^)+(0.0215P)^2^+1.0676P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0998
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9609
_reflns_number_total             12604
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01473b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7230174.cif.'
_cod_database_code               7230174
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              82327