Bis[μ-5-(5-carboxylato-3-pyridyl)tetrazolato-κ^3^<i>N</i>^1^,<i>N</i>^5^:<i>N</i>^2^]bis[triaquazinc(II)]
Yin, Haoyong; Wang, Ling; Nie, Qiulin; Acta Crystallographica Section E 65 (2009) m425–; doi:10.1107/S1600536809009660

data_2221458
_publ_section_title
Bis[\m-5-(5-carboxylato-3-pyridyl)tetrazolato-\k^3^<i>N</i>^1^,<i>N</i>^5^:<i>N</i>^2^]bis[triaquazinc(II)]
_journal_coeditor_code           NG2558
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m425
_journal_paper_doi               10.1107/S1600536809009660
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn2 (C7 H3 N5 O2)2 (H2 O)6]'
_chemical_formula_moiety         'C14 H18 N10 O10 Zn2'
_chemical_formula_sum            'C14 H18 N10 O10 Zn2'
_chemical_formula_weight         617.12
_chemical_name_systematic
;
Bis[\m-5-(5-carboxylato-3-pyridyl)tetrazolato-
\k^3^<i>N</i>^1^,<i>N</i>^5^:<i>N</i>^2^]bis[triaquazinc(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                 104.914(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.751(5)
_cell_length_b                   12.685(4)
_cell_length_c                   6.992(3)
_cell_measurement_reflns_used    2535
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      3.2118
_cell_volume                     1092.8(7)
_computing_cell_refinement       'CrystalClear (Rigaku, 2000)'
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        'CrystalClear (Rigaku, 2000)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8378
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    2.272
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2502
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0321
_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^)+(0.0236P)^2^+0.4632P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0635
_reflns_number_gt                2146
_reflns_number_total             2502
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2558.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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        1092.9(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2221458
_cod_database_fobs_code          2221458