Hydroquinone-bridged dinuclear Cu(II) complexes and single-crystalline Cu(II) coordination polymers.
Kretz, Tonia; Bats, Jan W.; Losi, Serena; Wolf, Bernd; Lerner, Hans-Wolfram; Lang, Michael; Zanello, Piero; Wagner, Matthias; Dalton transactions (Cambridge, England : 2003)  (2006) 4914–4921; doi:10.1039/b609426k

data_7007703
_publ_section_title
;
 Hydroquinone-bridged dinuclear Cu(II) complexes and single-crystalline
 Cu(II) coordination polymers.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4914
_journal_page_last               4921
_journal_paper_doi               10.1039/b609426k
_journal_year                    2006
_chemical_formula_moiety         'C30 H54 Cu2 N6 O4, 2 (C F3 S O3)'
_chemical_formula_sum            'C32 H54 Cu2 F6 N6 O10 S2'
_chemical_formula_weight         988.01
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.564(5)
_cell_angle_beta                 96.494(5)
_cell_angle_gamma                96.263(6)
_cell_formula_units_Z            1
_cell_length_a                   7.7780(7)
_cell_length_b                   8.9085(8)
_cell_length_c                   15.9926(14)
_cell_measurement_reflns_used    307
_cell_measurement_temperature    224(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3
_cell_volume                     1064.40(17)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      224(2)
_diffrn_measured_fraction_theta_full 0.840
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_device_type  SIEMENS_SMART_CCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0916
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13846
_diffrn_reflns_theta_full        30.87
_diffrn_reflns_theta_max         30.87
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  1200
_diffrn_standards_number         161
_exptl_absorpt_coefficient_mu    1.182
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   'empirical, SADABS (Sheldrick, 2000)'
_exptl_crystal_colour            deep_red
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         5625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1315
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.05P)^2^+0.5P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1352
_reflns_number_gt                3067
_reflns_number_total             5625
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b609426k.txt
_cod_data_source_block           lerner25
_cod_original_cell_volume        1064.40(16)
_cod_database_code               7007703