Reversible switching of the electronic ground state in a pentacoordinated Cu(II) complex
Ashok Sasmal; Sandeepta Saha; Carlos J. Gomez-Garcia; Cedric Desplanches; Eugenio Garribba; Antonio Bauza; Antonio Frontera; Reum Scott; Ray J. Butcher; Samiran Mitra; Chem.Commun. 49 (2013) 7806–; doi:10.1039/c3cc44276d

data_7109673
_publ_section_title
;
 Reversible switching of the electronic ground state in a pentacoordinated
 Cu(II) complex
;
_journal_name_full               Chem.Commun.
_journal_page_first              7806
_journal_paper_doi               10.1039/c3cc44276d
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C30 H22 Cl2 Cu2 N4 O8'
_chemical_formula_weight         764.50
_chemical_name_systematic
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?
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_cell_length_b                   9.0860(5)
_cell_length_c                   11.3268(6)
_cell_measurement_reflns_used    3219
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      37.4274
_cell_measurement_theta_min      5.2005
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
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_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
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_diffrn_reflns_theta_full        25.00
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_exptl_absorpt_coefficient_mu    1.499
_exptl_absorpt_correction_T_max  1.00000
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CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            'dark grey'
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular plate'
_exptl_crystal_F_000             386
_exptl_crystal_size_max          .56
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_platon_squeeze_details
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_refine_diff_density_max         0.797
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         8315
_refine_ls_number_restraints     0
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0870P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.1862
_reflns_number_gt                4874
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3cc44276d.txt
_cod_data_source_block           ju-491
_cod_original_cell_volume        827.97(8)
_cod_database_code               7109673