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_7041877
_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         'C15 H19 Cl3 Cu2 N6 O4, C H4 O'
_chemical_formula_sum            'C16 H23 Cl3 Cu2 N6 O5'
_chemical_formula_weight         612.83
_chemical_name_systematic        'Compound 2'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_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                 103.545(2)
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_cell_formula_units_Z            4
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.97
_cell_measurement_theta_min      2.51
_cell_volume                     2281.6(3)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_max 0.975
_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
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_diffrn_reflns_av_R_equivalents  0.0376
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_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_limit_l_max       18
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0417
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0135P)^2^+3.7137P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0715
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5158
_reflns_number_total             5944
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04794g2.cif
_cod_data_source_block           compound_2
_cod_depositor_comments
'Adding full bibliography for 7041877--7041880.cif.'
_cod_database_code               7041877
_shelx_estimated_absorpt_t_min   0.649
_shelx_estimated_absorpt_t_max   0.806
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