A tetranuclear copper complex, [Cu~4~(μ~3~-OH)~2~(μ~2~-OH)~2~(phen)~4~(H~2~O)~2~](NO~3~)~4~·2H~2~O
Chuanpeng Cui; Jingcao Dai; Limin Wu; Wenxin Du; Xintao Wu; Acta Crystallographica Section E 57 (2001) m198–m200; doi:10.1107/S1600536801006018

data_2200354
_publ_section_title
;
 A tetranuclear copper complex,
 [Cu~4~(\m~3~-OH)~2~(\m~2~-OH)~2~(phen)~4~(H~2~O)~2~](NO~3~)~4~&#x00B7;2H~2~O
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m198
_journal_page_last               m200
_journal_paper_doi               10.1107/S1600536801006018
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac
'[Cu4 (O H)4 (C10 H8 N2)4 (H2 O)2] (N O3)4, 2H2 O'
_chemical_formula_moiety         'C48 H32 Cu4 N8 O6 4+, 4N1 O3 1-, 2H2 O1'
_chemical_formula_sum            'C48 H36 Cu4 N12 O20'
_chemical_formula_weight         1355.04
_chemical_name_common
'[Cu(OH)~4~(C~12~H~8~N~2)~4~(H~2~O)~4~(NO~3~)~4~]'
_chemical_name_systematic
;
Diaquadi-\m~3~-hydroxo-di-\m~2~-hydroxo-tetraphenanthrolinetetracopper(II)
tetranitrate 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'
_cell_angle_alpha                111.0730(10)
_cell_angle_beta                 90.906(2)
_cell_angle_gamma                111.218(2)
_cell_formula_units_Z            1
_cell_length_a                   10.15040(10)
_cell_length_b                   11.9299(3)
_cell_length_c                   12.63370(10)
_cell_measurement_reflns_used    47
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      1.75
_cell_volume                     1311.91(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1998)'
_computing_data_reduction        'SAINT (Siemens, 1998)'
_computing_molecular_graphics    'please provide'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .982
_diffrn_measured_fraction_theta_max .982
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0395
_diffrn_reflns_av_sigmaI/netI    .0986
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6772
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.691
_exptl_absorpt_correction_T_max  .816
_exptl_absorpt_correction_T_min  .597
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             684
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .12
_refine_diff_density_max         .764
_refine_diff_density_min         -.568
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.392
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         4544
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.392
_refine_ls_R_factor_all          .1261
_refine_ls_R_factor_gt           .0688
_refine_ls_shift/su_max          .008
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1296
_reflns_number_gt                2762
_reflns_number_total             4544
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6011.cif
_cod_data_source_block           I
_cod_database_code               2200354
_cod_database_fobs_code          2200354