Trichloro[μ-2,2,<i>N</i>-tris(2-pyridylmethylamino)acetamido]dizinc(II)
Dong-Zhao Gao; Shou-Rong Zhu; Hua-Kuan Lin; Acta Crystallographica Section E 61 (2005) m2359–m2361; doi:10.1107/S1600536805033349

data_2207343
_publ_section_title
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 Trichloro[\m-2,2,<i>N</i>-tris(2-pyridylmethylamino)acetamido]dizinc(II)
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_journal_coeditor_code           SJ6135
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2359
_journal_page_last               m2361
_journal_paper_doi               10.1107/S1600536805033349
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Zn2 (C20 H20 N5 O) Cl3]'
_chemical_formula_moiety         'C20 H20 Cl3 N5 O Zn2'
_chemical_formula_sum            'C20 H20 Cl3 N5 O Zn2'
_chemical_formula_weight         583.50
_chemical_name_systematic
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Trichloro[\m-2,2,N-tris(2-pyridylmethylamino)acetamido]dizinc(II)
;
_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
_cell_angle_alpha                63.600(4)
_cell_angle_beta                 81.880(5)
_cell_angle_gamma                85.524(5)
_cell_formula_units_Z            2
_cell_length_a                   8.371(3)
_cell_length_b                   12.462(4)
_cell_length_c                   12.719(4)
_cell_measurement_reflns_used    814
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.15
_cell_measurement_theta_min      2.92
_cell_volume                     1176.4(7)
_computing_cell_refinement       'SMART [Or SAINT?]'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6780
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.80
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.402
_exptl_absorpt_correction_T_max  0.786
_exptl_absorpt_correction_T_min  0.593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.387
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0253P)^2^+0.6148P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0757
_reflns_number_gt                3645
_reflns_number_total             4738
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj6135.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_cell_volume        1176.4(6)
_cod_database_code               2207343
_cod_database_fobs_code          2207343