Bis[μ-<i>N</i>'-isobutyryl-1-oxidonaphthalene-2-carbohydrazidato(3-)]dipyridinetricopper(II)
Shi, Xue-Feng; Li, Dacheng; Li, Pi-Yong; Wang, Da-Qi; Acta Crystallographica Section E 65 (2009) m435–; doi:10.1107/S1600536809009003

data_2221360
_publ_section_title
Bis[\m-<i>N</i>'-isobutyryl-1-oxidonaphthalene-2-carbohydrazidato(3-)]dipyridinetricopper(II)
_journal_coeditor_code           HB2917
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m435
_journal_paper_doi               10.1107/S1600536809009003
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu3 (C15 H13 N2 O3)2 (C5 H5 N)2]'
_chemical_formula_moiety         'C40 H36 Cu3 N6 O6'
_chemical_formula_sum            'C40 H36 Cu3 N6 O6'
_chemical_formula_weight         887.37
_chemical_name_systematic
;
Bis[\m-<i>N</i>'-isobutyryl-1-oxidonaphthalene-2-
carbohydrazidato(3-)]dipyridinetricopper(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 113.684(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.661(2)
_cell_length_b                   13.0521(18)
_cell_length_c                   13.3142(15)
_cell_measurement_reflns_used    3140
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.323
_cell_measurement_theta_min      2.715
_cell_volume                     3765.5(7)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9477
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    1.735
_exptl_absorpt_correction_T_max  0.615
_exptl_absorpt_correction_T_min  0.566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Siemens, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_meas      1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.328
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0387
_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^)+(0.079P)^2^+4.0071P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1354
_reflns_number_gt                2319
_reflns_number_total             3310
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2917.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2221360
_cod_database_fobs_code          2221360