#------------------------------------------------------------------------------
#$Date: 2021-08-30 08:29:47 +0200 (lun 30 de ago de 2021) $
#$Revision: 268283 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/24/4312412.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4312412
loop_
_publ_author_name
'Frank R. Fronczek'
'Terry J. Delord'
'Steven F. Watkins'
'Petia Gueorguieva'
'George G. Stanley'
'Annegret S. Zizza'
'Jeffrey B. Cornelius'
'Yves A. Mantz'
'Ronald L. Musselman'
_publ_section_title
;
 A Solid-State Spectral Effect in Eclipsed Tetracyanonickelates: X-ray
 Crystal Structure, Polarized Specular Reflectance Spectroscopy, and ZINDO
 Modeling of Sr[Ni(CN)4].5H2O, Rb2[Ni(CN)4].H2O, and Na2[Ni(CN)4].3H2O
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7026
_journal_page_last               7036
_journal_paper_doi               10.1021/ic0345222
_journal_volume                  42
_journal_year                    2003
_chemical_compound_source        'local laboratory'
_chemical_formula_sum            'C8 H20 N8 Ni2 O10 Sr2'
_chemical_formula_weight         680.98
_chemical_name_systematic
; 
Strontium tetracyanonickelate(II) pentahydrate 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 98.548(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.356(2)
_cell_length_b                   15.272(3)
_cell_length_c                   7.1331(10)
_cell_measurement_reflns_used    5067
_cell_measurement_temperature    100
_cell_measurement_theta_max      35.6
_cell_measurement_theta_min      2.5
_cell_volume                     1115.6(3)
_computing_cell_refinement
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius 1999)'
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'Direct_methods (SIR, Altomare, et al., 1994)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       ' ω scans with κ offsets'
_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  0.018
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            29323
_diffrn_reflns_theta_full        35.6
_diffrn_reflns_theta_max         35.6
_diffrn_reflns_theta_min         2.6
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.476
_exptl_absorpt_correction_T_max  0.523
_exptl_absorpt_correction_T_min  0.309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            'golden yellow'
_exptl_crystal_density_diffrn    2.027
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.14
_refine_diff_density_min         -0.72
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       0.0054(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         2619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.027
_refine_ls_R_factor_gt           0.024
_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/[σ²(Fo²)+(0.0295P)²+1.0740P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.058
_refine_ls_wR_factor_ref         0.059
_reflns_number_gt                2426
_reflns_number_total             2619
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic0345222si20030515_023032.cif
_cod_data_source_block           SrNiCN
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

2021-08-29
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C4 H10 N4 Ni O5 Sr'
_cod_original_formula_weight         340.49
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'C 2/m '
_cod_database_code               4312412
#BEGIN Tags that were not found in dictionaries:
_chemical_formula                'Sr 2+, C4 N4 Ni 2-, 5(H2 O)'
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.0000 0.372303(10) 0.0000 0.01019(5) Uani 1 2 d S . .
Ni1 Ni 0.0000 0.0000 0.0000 0.00911(7) Uani 1 4 d S . .
Ni2 Ni 0.0000 0.0000 0.5000 0.01034(7) Uani 1 4 d S . .
N21 N 0.0000 0.19761(13) 0.5000 0.0255(4) Uani 1 2 d S . .
N12 N 0.28353(16) 0.0000 -0.0573(2) 0.0168(3) Uani 1 2 d S . .
C11 C 0.0000 0.12176(12) 0.0000 0.0128(3) Uani 1 2 d S . .
C12 C 0.17383(18) 0.0000 -0.0397(3) 0.0122(3) Uani 1 2 d S . .
N11 N 0.0000 0.19756(12) 0.0000 0.0191(3) Uani 1 2 d S . .
N22 N 0.28496(16) 0.0000 0.4597(2) 0.0173(3) Uani 1 2 d S . .
C21 C 0.0000 0.12184(13) 0.5000 0.0168(3) Uani 1 2 d S . .
C22 C 0.17429(18) 0.0000 0.4702(3) 0.0131(3) Uani 1 2 d S . .
O1 O 0.18308(12) 0.32220(8) -0.18516(19) 0.0199(2) Uani 1 1 d . . .
H1A H 0.193(2) 0.2735(18) -0.210(3) 0.030 Uiso 1 1 d . . .
H1B H 0.249(3) 0.3409(19) -0.154(4) 0.030 Uiso 1 1 d . . .
O2 O 0.14933(12) 0.32061(7) 0.30956(17) 0.0185(2) Uani 1 1 d . . .
H2A H 0.111(2) 0.2877(17) 0.364(3) 0.028 Uiso 1 1 d . . .
H2B H 0.180(3) 0.3530(18) 0.383(4) 0.028 Uiso 1 1 d . . .
O3 O 0.00848(13) 0.5000 -0.24494(19) 0.0118(2) Uani 1 2 d S . .
H3A H 0.075(3) 0.5000 -0.305(4) 0.018 Uiso 1 2 d S . .
H3B H -0.055(3) 0.5000 -0.325(4) 0.018 Uiso 1 2 d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sr1 0.01151(8) 0.00652(7) 0.01282(8) 0.000 0.00268(5) 0.000
Ni1 0.00794(13) 0.00574(13) 0.01415(14) 0.000 0.00327(10) 0.000
Ni2 0.00755(13) 0.00965(14) 0.01437(14) 0.000 0.00340(10) 0.000
N21 0.0388(12) 0.0145(8) 0.0249(9) 0.000 0.0101(8) 0.000
N12 0.0118(6) 0.0234(8) 0.0154(7) 0.000 0.0033(5) 0.000
C11 0.0111(7) 0.0111(7) 0.0166(7) 0.000 0.0030(6) 0.000
C12 0.0127(7) 0.0107(7) 0.0130(7) 0.000 0.0015(5) 0.000
N11 0.0238(8) 0.0109(7) 0.0232(8) 0.000 0.0057(7) 0.000
N22 0.0124(7) 0.0230(8) 0.0170(7) 0.000 0.0038(5) 0.000
C21 0.0162(8) 0.0168(9) 0.0185(8) 0.000 0.0059(6) 0.000
C22 0.0114(7) 0.0142(7) 0.0139(7) 0.000 0.0025(5) 0.000
O1 0.0152(5) 0.0150(5) 0.0304(6) -0.0046(4) 0.0066(4) -0.0001(4)
O2 0.0207(5) 0.0135(5) 0.0198(5) 0.0013(3) -0.0019(4) -0.0026(4)
O3 0.0092(5) 0.0133(6) 0.0133(5) 0.000 0.0034(4) 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sr1 O1 145.53(5) . 2 ?
O1 Sr1 O2 82.30(4) . 2 ?
O1 Sr1 O2 87.45(4) 2 2 ?
O1 Sr1 O2 87.45(4) . . ?
O1 Sr1 O2 82.30(4) 2 . ?
O2 Sr1 O2 144.96(5) 2 . ?
O1 Sr1 O3 131.25(4) . 5_565 ?
O1 Sr1 O3 77.31(4) 2 5_565 ?
O2 Sr1 O3 135.18(4) 2 5_565 ?
O2 Sr1 O3 74.78(4) . 5_565 ?
O1 Sr1 O3 77.31(4) . . ?
O1 Sr1 O3 131.26(4) 2 . ?
O2 Sr1 O3 74.78(4) 2 . ?
O2 Sr1 O3 135.18(4) . . ?
O3 Sr1 O3 84.21(4) 5_565 . ?
O1 Sr1 N11 72.76(3) . . ?
O1 Sr1 N11 72.76(3) 2 . ?
O2 Sr1 N11 72.48(3) 2 . ?
O2 Sr1 N11 72.48(3) . . ?
O3 Sr1 N11 137.90(2) 5_565 . ?
O3 Sr1 N11 137.90(2) . . ?
O1 Sr1 N12 70.53(4) . 7 ?
O1 Sr1 N12 136.44(4) 2 7 ?
O2 Sr1 N12 130.99(4) 2 7 ?
O2 Sr1 N12 75.03(4) . 7 ?
O3 Sr1 N12 61.17(4) 5_565 7 ?
O3 Sr1 N12 60.16(4) . 7 ?
N11 Sr1 N12 131.32(2) . 7 ?
O1 Sr1 N12 136.44(4) . 3_455 ?
O1 Sr1 N12 70.53(4) 2 3_455 ?
O2 Sr1 N12 75.03(4) 2 3_455 ?
O2 Sr1 N12 130.99(4) . 3_455 ?
O3 Sr1 N12 60.16(4) 5_565 3_455 ?
O3 Sr1 N12 61.17(4) . 3_455 ?
N11 Sr1 N12 131.32(2) . 3_455 ?
N12 Sr1 N12 97.36(5) 7 3_455 ?
O1 Sr1 Sr1 107.24(3) . 5_565 ?
O1 Sr1 Sr1 107.24(3) 2 5_565 ?
O2 Sr1 Sr1 107.52(3) 2 5_565 ?
O2 Sr1 Sr1 107.52(3) . 5_565 ?
O3 Sr1 Sr1 42.10(2) 5_565 5_565 ?
O3 Sr1 Sr1 42.10(2) . 5_565 ?
N11 Sr1 Sr1 180.0 . 5_565 ?
N12 Sr1 Sr1 48.68(2) 7 5_565 ?
N12 Sr1 Sr1 48.68(2) 3_455 5_565 ?
C11 Ni1 C11 180.0 . 5 ?
C11 Ni1 C12 90.0 . 5 ?
C11 Ni1 C12 90.0 5 5 ?
C11 Ni1 C12 90.0 . . ?
C11 Ni1 C12 90.0 5 . ?
C12 Ni1 C12 180.0 5 . ?
C22 Ni2 C22 180.0 5_556 . ?
C22 Ni2 C21 90.0 5_556 5_556 ?
C22 Ni2 C21 90.0 . 5_556 ?
C22 Ni2 C21 90.0 5_556 . ?
C22 Ni2 C21 90.0 . . ?
C21 Ni2 C21 180.0 5_556 . ?
C12 N12 Sr1 136.02(5) . 7 ?
C12 N12 Sr1 136.02(5) . 3_545 ?
Sr1 N12 Sr1 82.65(5) 7 3_545 ?
N11 C11 Ni1 180.0 . . ?
N12 C12 Ni1 177.48(17) . . ?
C11 N11 Sr1 180.0 . . ?
N21 C21 Ni2 180.0 . . ?
N22 C22 Ni2 177.14(17) . . ?
Sr1 O1 H1A 122.2(18) . . ?
Sr1 O1 H1B 117(2) . . ?
H1A O1 H1B 107(3) . . ?
Sr1 O2 H2A 109.5(18) . . ?
Sr1 O2 H2B 121(2) . . ?
H2A O2 H2B 106(3) . . ?
Sr1 O3 Sr1 95.79(4) . 5_565 ?
Sr1 O3 H3A 115.8(12) . . ?
Sr1 O3 H3A 115.8(12) 5_565 . ?
Sr1 O3 H3B 111.5(13) . . ?
Sr1 O3 H3B 111.5(13) 5_565 . ?
H3A O3 H3B 106(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sr1 O1 2.5824(12) . ?
Sr1 O1 2.5824(12) 2 ?
Sr1 O2 2.6221(12) 2 ?
Sr1 O2 2.6221(12) . ?
Sr1 O3 2.6285(9) 5_565 ?
Sr1 O3 2.6285(9) . ?
Sr1 N11 2.6687(19) . ?
Sr1 N12 2.9535(13) 7 ?
Sr1 N12 2.9535(13) 3_455 ?
Sr1 Sr1 3.9004(8) 5_565 ?
Ni1 C11 1.8596(18) . ?
Ni1 C11 1.8596(18) 5 ?
Ni1 C12 1.8635(18) 5 ?
Ni1 C12 1.8635(18) . ?
Ni2 C22 1.8485(18) 5_556 ?
Ni2 C22 1.8485(18) . ?
Ni2 C21 1.861(2) 5_556 ?
Ni2 C21 1.861(2) . ?
N21 C21 1.157(3) . ?
N12 C12 1.161(2) . ?
N12 Sr1 2.9536(13) 7 ?
N12 Sr1 2.9536(13) 3_545 ?
C11 N11 1.158(2) . ?
N22 C22 1.160(2) . ?
O1 H1A 0.77(3) . ?
O1 H1B 0.75(3) . ?
O2 H2A 0.78(3) . ?
O2 H2B 0.75(3) . ?
O3 Sr1 2.6286(9) 5_565 ?
O3 H3A 0.86(3) . ?
O3 H3B 0.80(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A O2 0.77(3) 2.36(3) 3.0024(17) 141(2) 7
O2 H2A N21 0.78(3) 2.12(3) 2.8966(18) 177(3) .
O2 H2B N22 0.75(3) 2.51(3) 3.2164(15) 156(3) 7_556
O3 H3A N22 0.86(3) 1.95(3) 2.810(2) 175(3) 7
O3 H3B N22 0.80(3) 2.09(3) 2.889(2) 178(3) 3_454
