Hexa-μ~2~-acetato-1:2κ^4^<i>O</i>:<i>O</i>';1:2κ^2^<i>O</i>:<i>O</i>;2:3κ^4^<i>O</i>:<i>O</i>';2:3κ^2^<i>O</i>:<i>O</i>-bis(2-amino-7-chloro-5-methyl-1,8-naphthyridine)-1κ<i>N</i>^1^,3κ<i>N</i>^1^-trizinc(II)
Li, Xin-Sheng; Mo, Juan; Yuan, Li; Liu, Jian-Hua; Zhang, Su-Mei; Acta Crystallographica Section E 64 (2008) m1128–; doi:10.1107/S1600536808024549

data_2219354
_publ_section_title
Hexa-\m~2~-acetato-1:2\k^4^<i>O</i>:<i>O</i>';1:2\k^2^<i>O</i>:<i>O</i>;2:3\k^4^<i>O</i>:<i>O</i>';2:3\k^2^<i>O</i>:<i>O</i>-bis(2-amino-7-chloro-5-methyl-1,8-naphthyridine)-1\k<i>N</i>^1^,3\k<i>N</i>^1^-trizinc(II)
_journal_coeditor_code           HG2413
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1128
_journal_paper_doi               10.1107/S1600536808024549
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn3 (C2 H3 O2)6 (C9 H8 Cl N3)2]'
_chemical_formula_moiety         'C30 H34 Cl2 N6 O12 Zn3'
_chemical_formula_sum            'C30 H34 Cl2 N6 O12 Zn3'
_chemical_formula_weight         937.64
_chemical_name_systematic
;
Hexa-\m~2~-acetato-1:2\k^4^O:O';1:2\k^2^O:O;2:3\k^4^O:O';2:3\k^2^O:O-
bis(2-amino-7-chloro-5-methyl-1,8-naphthyridine)-1\k<i>N</i>^1^,3\k<i>N</i>^1^-
trizinc(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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.602(3)
_cell_angle_beta                 91.685(2)
_cell_angle_gamma                118.247(2)
_cell_formula_units_Z            1
_cell_length_a                   9.1978(12)
_cell_length_b                   9.2108(13)
_cell_length_c                   12.0457(16)
_cell_measurement_reflns_used    2625
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.5
_cell_volume                     895.2(2)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'XP in SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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     0.71070
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11008
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    2.213
_exptl_absorpt_correction_T_max  0.9562
_exptl_absorpt_correction_T_min  0.7823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.647
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4221
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0240
_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^)+(0.0354P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0653
_reflns_number_gt                3495
_reflns_number_total             4221
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2413.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Balancing the opening and closing italics markup tags ("<i>", "</i>")
 in the _chemical_name_systematic data item value.

 Antanas Vaitkus,
 2017-03-30

The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

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

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2219354
_cod_database_fobs_code          2219354