Bis[μ-<i>N</i>'-acetyl-1-oxidonaphthalene-2-carbohydrazidato(3{-})]tetrapyridinetricopper(II)
Gao, Jin-Ping; Zhang, Wen; Shi, Xue-Feng; Li, Da-Cheng; Acta Crystallographica Section E 65 (2009) m1455–; doi:10.1107/S160053680904389X

data_2223759
_publ_section_title
Bis[\m-<i>N</i>'-acetyl-1-oxidonaphthalene-2-carbohydrazidato(3{-})]tetrapyridinetricopper(II)
_journal_coeditor_code           HB5100
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1455
_journal_paper_doi               10.1107/S160053680904389X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu3 (C13 H9 N2 O3)2 (C5 H5 N)4]'
_chemical_formula_moiety         'C46 H38 Cu3 N8 O6'
_chemical_formula_sum            'C46 H38 Cu3 N8 O6'
_chemical_formula_weight         989.47
_chemical_name_systematic
;
Bis[\m-<i>N</i>'-acetyl-1-oxidonaphthalene-2-
carbohydrazidato(3-)]tetrapyridinetricopper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.371(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.080(3)
_cell_length_b                   9.8572(11)
_cell_length_c                   19.373(2)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.57
_cell_measurement_theta_min      2.35
_cell_volume                     4282.2(8)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker 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     0.71073
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_sigmaI/netI    0.1131
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21184
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    1.536
_exptl_absorpt_correction_T_max  0.729
_exptl_absorpt_correction_T_min  0.623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2020
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.450
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         7546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1309
_refine_ls_R_factor_gt           0.0533
_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^)+(0.0278P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1119
_reflns_number_gt                3457
_reflns_number_total             7546
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5100.cif
_cod_data_source_block           I
_cod_original_cell_volume        4282.1(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2223759
_cod_database_fobs_code          2223759