Two new coordination polymers, a trinuclear metal complex and their interconversion depending on the solvent.
Koike, Shiori; Hirakawa, Takeshi; Yamanishi, Katsunori; Kondo, Mitsuru; Dalton transactions (Cambridge, England : 2003) 43 (2014) 12832–; doi:10.1039/c4dt01644k

data_7031887
_publ_section_title
;
 Two new coordination polymers, a trinuclear metal complex and their
 interconversion depending on the solvent.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12832
_journal_paper_doi               10.1039/c4dt01644k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C24 H32 Cu N6 O2 S2'
_chemical_formula_sum            'C24 H32 Cu N6 O2 S2'
_chemical_formula_weight         564.22
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                98.566(8)
_cell_angle_beta                 102.233(14)
_cell_angle_gamma                93.892(14)
_cell_formula_units_Z            1
_cell_length_a                   8.933(7)
_cell_length_b                   9.721(8)
_cell_length_c                   9.751(9)
_cell_measurement_reflns_used    1771
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.28
_cell_volume                     814.0(12)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5176
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            lightGreen
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             295.00
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.460
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2764
_refine_ls_number_restraints     174
_refine_ls_R_factor_gt           0.0729
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[?^2^(Fo^2^)+(0.0136P)^2^+1.9913P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1636
_reflns_number_gt                1687
_reflns_number_total             2765
_reflns_threshold_expression     F^2^>2.0?(F^2^)
_cod_duplicate_entry             7031665
_cod_data_source_file            c4dt01644k2.cif
_cod_data_source_block           Compound-2
_cod_original_cell_volume        813.9(12)
_cod_database_code               7031887