Di-μ~2~-acetato-1:2κ^3^<i>O</i>,<i>O</i>':<i>O</i>;2:3κ^3^<i>O</i>:<i>O</i>,<i>O</i>'-tetrakis(μ~2~-2-hydroxybenzoato)-1:2κ^4^<i>O</i>:<i>O</i>';2:3κ^4^<i>O</i>:<i>O</i>'-bis(1,10-phenanthroline)-1κ^2^<i>N</i>,<i>N</i>';3κ^2^<i>N</i>,<i>N</i>'-trizinc(II)
Cai, Jin-Hua; Xu, Ying-Hua; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m2940–m2940; doi:10.1107/S1600536807054852

data_2216287
_publ_section_title
Di-\m~2~-acetato-1:2\k^3^<i>O</i>,<i>O</i>':<i>O</i>;2:3\k^3^<i>O</i>:<i>O</i>,<i>O</i>'-tetrakis(\m~2~-2-hydroxybenzoato)-1:2\k^4^<i>O</i>:<i>O</i>';2:3\k^4^<i>O</i>:<i>O</i>'-bis(1,10-phenanthroline)-1\k^2^<i>N</i>,<i>N</i>';3\k^2^<i>N</i>,<i>N</i>'-trizinc(II)
_journal_coeditor_code           BT2574
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2940
_journal_page_last               m2940
_journal_paper_doi               10.1107/S1600536807054852
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn3 (C2 H3 O2)2 (C7 H5 O3)4 (C12 H8 N2)2]'
_chemical_formula_moiety         'C56 H42 N4 O16 Zn3'
_chemical_formula_sum            'C56 H42 N4 O16 Zn3'
_chemical_formula_weight         1223.05
_chemical_name_systematic
;
Di-\m~2~-acetato-1:2\k^3^O,O':O;2:3\k^3^O:O,O'-tetrakis(\m~2~-2-
hydroxybenzoato)-1:2\k^4^O:O';2:3\k^4^O:O'-bis(1,10-phenanthroline)-
1\k^2^<i>N</i>,<i>N</i>';3\k^2^<i>N</i>,<i>N</i>'-trizinc(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.847(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.534(3)
_cell_length_b                   11.682(3)
_cell_length_c                   20.533(5)
_cell_measurement_reflns_used    873
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      2.6
_cell_volume                     2525.4(11)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14442
_diffrn_reflns_theta_full        27.13
_diffrn_reflns_theta_max         27.13
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.493
_exptl_absorpt_correction_T_max  0.807
_exptl_absorpt_correction_T_min  0.524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.663
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.868
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         5515
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.871
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0711P)^2^+2.1051P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                4428
_reflns_number_total             5515
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2574.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_cell_volume        2526.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2216287
_cod_database_fobs_code          2216287