<i>catena</i>-Poly[[diaquadinitratozinc(II)]bis(μ-1,4-di-3-pyridyl-2,3-diaza-1,3-butadiene)]
Paulin, Shakoya; Kelly, Pierre; Williams, Kenneth B.; Goforth, Andrea M.; Smith, Mark D.; Peterson Jr, LeRoy; zur Loye, Hans-Conrad; Acta Crystallographica Section E 63 (2007) m420–m422; doi:10.1107/S1600536807000281

data_2212378
_publ_section_title
<i>catena</i>-Poly[[diaquadinitratozinc(II)]bis(\m-1,4-di-3-pyridyl-2,3-diaza-1,3-butadiene)]
_journal_coeditor_code           TK2102
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m420
_journal_page_last               m422
_journal_paper_doi               10.1107/S1600536807000281
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (N O3)2 (C24 H20 N8) (H2 O)2]'
_chemical_formula_moiety         'C24 H24 N10 O8 Zn'
_chemical_formula_sum            'C24 H24 N10 O8 Zn'
_chemical_formula_weight         645.90
_chemical_name_systematic
;
catena-Poly[[diaquadinitratozinc(II)]bis(\m-1,4-di-3-pyridyl-2,3-diaza-1,3-
butadiene)]
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                81.113(2)
_cell_angle_beta                 73.696(2)
_cell_angle_gamma                66.468(2)
_cell_formula_units_Z            1
_cell_length_a                   7.8267(11)
_cell_length_b                   8.5320(11)
_cell_length_c                   11.7409(16)
_cell_measurement_reflns_used    4740
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      2.6
_cell_volume                     689.12(16)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2000) and DIAMOND (Brandenburg, 2005)
;
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.027
_diffrn_reflns_av_sigmaI/netI    0.031
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6421
_diffrn_reflns_theta_full        26.4
_diffrn_reflns_theta_max         26.4
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.959
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.27
_refine_ls_extinction_coef       0.026(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2831
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.030
_refine_ls_R_factor_gt           0.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0472P)^2^+0.1395P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.081
_refine_ls_wR_factor_ref         0.082
_reflns_number_gt                2720
_reflns_number_total             2831
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2102.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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 (3 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 (3 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2212378
_cod_database_fobs_code          2212378