KCd~2~[N(CN)~2~]~5~(H~2~O)~4~: an enmeshed honeycomb grid
Schlueter, John A.; Geiser, Urs; Funk, Kylee A.; Acta Crystallographica Section C 64 (2008) i9–i11; doi:10.1107/S0108270107061628

data_2016454
_publ_section_title
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 KCd~2~[N(CN)~2~]~5~(H~2~O)~4~: an enmeshed honeycomb grid
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_journal_coeditor_code           SK3182
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i9
_journal_page_last               i11
_journal_paper_doi               10.1107/S0108270107061628
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'K [Cd2 (C2 N3)5 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'K +, C10 H4 Cd2 N15 O2 -, 2(H2 O)'
_chemical_formula_sum            'C10 H8 Cd2 K N15 O4'
_chemical_formula_weight         666.21
_chemical_name_common
;
Potassium cadmium(II) pentadicyanamide tetrahydrate
;
_chemical_name_systematic
;
poly[potassium [diaquapenta-\m~2~-dicyanamidato-dicadmium(II)] dihydrate]
;
_space_group_IT_number           121
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2'
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SHELXTL (Sheldrick, 2001) and PLATON (Spek, 2003)
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_diffrn_measurement_device_type  'Siemens SMART CCD'
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;
(SHELXTL; Sheldrick, 2001)
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_exptl_crystal_colour            colorless
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_refine_ls_abs_structure_Flack   0.58(3)
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0131P)^2^+1.3157P] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_ref         0.0338
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The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
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times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (23 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 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (12
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (23 times).

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