Synthesis, characterization and magnetic studies on mono-, di-, and tri-nuclear Cu(ii) complexes of a new versatile diazine ligand.
Anwar, Muhammad U.; Rawson, Jeremy M.; Gavey, Emma L.; Pilkington, Melanie; Al-Harrasi, Ahmed; Thompson, Laurence K.; Dalton transactions (Cambridge, England : 2003) 46 (2017) 2105–2113; doi:10.1039/c6dt04794g

data_7041878
_publ_section_title
;
 Synthesis, characterization and magnetic studies on mono-, di-, and
 tri-nuclear Cu(ii) complexes of a new versatile diazine ligand.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2105
_journal_page_last               2113
_journal_paper_doi               10.1039/c6dt04794g
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C29.50, H29 Cu3 N12 O5, 2 (N O3)'
_chemical_formula_sum            'C29.5 H29 Cu3 N14 O11'
_chemical_formula_weight         946.29
_chemical_name_systematic        'Compound 4'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-12-04 deposited with the CCDC.
2017-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.849(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.005(17)
_cell_length_b                   7.518(5)
_cell_length_c                   21.135(15)
_cell_measurement_reflns_used    2472
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.46
_cell_measurement_theta_min      2.87
_cell_volume                     3403(4)
_computing_cell_refinement       'Bruker APEX-II'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Briker APEX-II'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.726
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0683
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.726
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12480
_diffrn_reflns_point_group_measured_fraction_full 0.726
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         22.546
_diffrn_reflns_theta_min         1.902
_exptl_absorpt_coefficient_mu    1.943
_exptl_absorpt_correction_T_max  0.9091
_exptl_absorpt_correction_T_min  0.8445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_description       plate
_exptl_crystal_F_000             1916
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         2226
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0535P)^2^+18.1832P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1197
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1778
_reflns_number_total             2226
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04794g2.cif
_cod_data_source_block           compound_4
_cod_depositor_comments
'Adding full bibliography for 7041877--7041880.cif.'
_cod_original_formula_sum        'C29.50 H29 Cu3 N14 O11'
_cod_database_code               7041878
_shelx_estimated_absorpt_t_min   0.845
_shelx_estimated_absorpt_t_max   0.909
_shelxl_version_number           2013-3
_shelx_res_checksum              65087