A mixed bridged trinuclear copper(II)–1,10-phenanthroline complex with a linear structure
Chen, Fang; Lu, Wei-Min; Zhu, Yue; Acta Crystallographica Section C 64 (2008) m167–m169; doi:10.1107/S0108270108005349

data_2016563
_publ_section_title
;
 A mixed bridged trinuclear copper(II)--1,10-phenanthroline complex
 with a linear structure
;
_journal_coeditor_code           SF3070
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m167
_journal_page_last               m169
_journal_paper_doi               10.1107/S0108270108005349
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Cu3 (C4 H5 O2)2 (O H)2 (C12 H8 N2)2 (H2 O)2] (N O3)2 , 2H2 O'
_chemical_formula_moiety         'C32 H32 Cu3 N4 O8 2+ , 2N O3 - , 2H2 O'
_chemical_formula_sum            'C32 H36 Cu3 N6 O16'
_chemical_formula_weight         951.29
_chemical_name_systematic
;phenanthroline)-1\k^2^N,N';3\k^2^N,N'-di-\m-hydroxido-1:2\k^2^O:O,2:3\k^2^O:O-\
tricopper(II)
 dinitrate dihydrate
;
_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           SHELXL97
_cell_angle_alpha                71.081(2)
_cell_angle_beta                 81.596(2)
_cell_angle_gamma                70.529(2)
_cell_formula_units_Z            1
_cell_length_a                   7.3779(5)
_cell_length_b                   11.1570(9)
_cell_length_c                   12.5830(9)
_cell_measurement_reflns_used    6352
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      3.01
_cell_volume                     922.94(12)
_computing_cell_refinement       'CrystalStructure (Rigaku/MSC & Rigaku, 2002)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC & Rigaku, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8975
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         3.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.795
_exptl_absorpt_correction_T_max  0.9650
_exptl_absorpt_correction_T_min  0.5723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             485
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.531
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0675P)^2^+0.1148P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1198
_reflns_number_gt                3356
_reflns_number_total             4172
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3070.cif
_cod_data_source_block           I
_cod_database_code               2016563
_cod_database_fobs_code          2016563