Ethylenediammonium diaquabis(ethylenediamine-κ^2^<i>N</i>,<i>N</i>')zinc(II) bis(pyridine-2,6-dicarboxylato-κ^3^,<i>O</i>,<i>N</i>,<i>O</i>')zincate(II) dihydrate
Fu, Ai-Yun; Wang, Da-Qi; Sun, De-Zhi; Acta Crystallographica Section E 61 (2005) m401–m403; doi:10.1107/S1600536805002576

data_2205073
_publ_section_title
;
 Ethylenediammonium
 diaquabis(ethylenediamine-\k^2^<i>N</i>,<i>N</i>')zinc(II)
 bis(pyridine-2,6-dicarboxylato-\k^3^,<i>O</i>,<i>N</i>,<i>O</i>')zincate(II)
 dihydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m401
_journal_page_last               m403
_journal_paper_doi               10.1107/S1600536805002576
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'(C2 H10 N2) [Zn (C2 H8 N2)2 (H2 O)2] [Zn (C7 H3 N O4)2]2 , 2H2 O'
_chemical_formula_moiety
'C2 H10 N2 + , C4 H20 N4 O2 Zn 2+ , 2C14 H6 N2 O8 Zn 2- , 2H2 O'
_chemical_formula_sum            'C34 H46 N10 O20 Zn3'
_chemical_formula_weight         1110.92
_chemical_name_systematic
;
Ethylenediammonium diaquabis(ethylenediamine-\k^2^N,N')zinc(II)
bis(pyridine-2,6-dicarboxylato-\k^3^,O,N,O')zincate(II) dihydrate
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   'difmap (O-H) and geom (others)'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.061(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.187(6)
_cell_length_b                   19.218(8)
_cell_length_c                   8.139(4)
_cell_measurement_reflns_used    1128
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.40
_cell_measurement_theta_min      2.63
_cell_volume                     2109.7(16)
_computing_cell_refinement       'SAINT (Bruker,1997)'
_computing_data_collection       'SMART (Bruker,1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0911
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6170
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.787
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.403
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2225
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0166P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0743
_reflns_number_gt                1306
_reflns_number_total             2225
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6143.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_sg_symbol_H-M      'C 2/m'
_cod_database_code               2205073
_cod_database_fobs_code          2205073