#------------------------------------------------------------------------------
#$Date: 2018-03-24 08:08:47 +0200 (Sat, 24 Mar 2018) $
#$Revision: 207100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/91/1549129.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1549129
loop_
_publ_author_name
'Weil, Matthias'
_publ_section_title
;
 Redetermination of nickel(II) formate dihydrate
;
_journal_coeditor_code           HB4217
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x180428
_journal_paper_doi               10.1107/S2414314618004285
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          '[Ni (C H O2)2 (H2 O1)2]'
_chemical_formula_moiety         'C2 H6 Ni O6'
_chemical_formula_sum            'C2 H6 Ni O6'
_chemical_formula_weight         184.78
_chemical_name_systematic
;
Poly[diaquadi-μ-formato-nickel(II)]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 97.5510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5806(4)
_cell_length_b                   7.0202(3)
_cell_length_c                   9.2257(4)
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    100
_cell_measurement_theta_max      39.881
_cell_measurement_theta_min      2.395
_cell_volume                     550.91(4)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
ATOMS (Dowty, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution    'coordinates from previous determination'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'ω- and φ-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            44072
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.112
_diffrn_reflns_theta_min         2.394
_exptl_absorpt_coefficient_mu    3.479
_exptl_absorpt_correction_T_max  .7479
_exptl_absorpt_correction_T_min  .6672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2015)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.228
_exptl_crystal_description       plate
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.546
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         3433
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0181P)²+0.2503P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0447
_refine_ls_wR_factor_ref         0.0487
_reflns_number_gt                2591
_reflns_number_total             3433
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            hb4217sup1.cif
_cod_data_source_block           I
_cod_database_code               1549129
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Ni Ni1 0.500000 1.000000 0.500000 0.00423(3) Uani d 1
Ni Ni2 0.000000 1.000000 0.000000 0.00564(3) Uani d 1
O O1 0.40966(7) 1.27481(9) 0.09909(7) 0.00780(10) Uani d 1
O O2 0.40368(7) 1.10493(9) 0.30080(7) 0.00783(10) Uani d 1
O O3 0.29319(7) 0.84112(9) 0.49822(7) 0.00847(10) Uani d 1
O O4 0.06317(8) 0.72530(10) 0.07671(8) 0.01179(11) Uani d 1
O O5 0.08832(8) 1.11264(12) 0.19580(8) 0.01638(14) Uani d 1
O O6 -0.21606(8) 0.97254(10) 0.07381(7) 0.00910(10) Uani d 1
C C1 0.46712(10) 1.22417(12) 0.22586(9) 0.00844(12) Uani d 1
H H1 0.563988 1.279365 0.267077 0.010 Uiso calc 1
C C2 0.17660(10) 0.61599(12) 0.06198(10) 0.00963(13) Uani d 1
H H2 0.174105 0.491537 0.102054 0.012 Uiso calc 1
H H5 -0.2593(18) 1.071(3) 0.0623(17) 0.023(4) Uiso d 1
H H3 0.188(2) 1.098(3) 0.2325(18) 0.039(5) Uiso d 1
H H4 0.036(2) 1.148(3) 0.2609(19) 0.033(5) Uiso d 1
H H6 -0.278(2) 0.898(3) 0.0248(18) 0.031(4) Uiso d 1
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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Ni1 O1 4_586 2_645 180.00(3)
O1 Ni1 O2 4_586 . 89.49(2)
O1 Ni1 O2 2_645 . 90.51(2)
O1 Ni1 O2 4_586 3_676 90.51(2)
O1 Ni1 O2 2_645 3_676 89.49(2)
O2 Ni1 O2 . 3_676 180.00(4)
O1 Ni1 O3 4_586 3_676 87.42(2)
O1 Ni1 O3 2_645 3_676 92.58(2)
O2 Ni1 O3 . 3_676 93.27(2)
O2 Ni1 O3 3_676 3_676 86.73(2)
O1 Ni1 O3 4_586 . 92.58(2)
O1 Ni1 O3 2_645 . 87.42(2)
O2 Ni1 O3 . . 86.73(2)
O2 Ni1 O3 3_676 . 93.27(2)
O3 Ni1 O3 3_676 . 180.0
O5 Ni2 O5 3_575 . 180.00(2)
O5 Ni2 O6 3_575 . 90.62(3)
O5 Ni2 O6 . . 89.38(3)
O5 Ni2 O6 3_575 3_575 89.38(3)
O5 Ni2 O6 . 3_575 90.62(3)
O6 Ni2 O6 . 3_575 180.0
O5 Ni2 O4 3_575 . 89.53(3)
O5 Ni2 O4 . . 90.47(3)
O6 Ni2 O4 . . 90.36(3)
O6 Ni2 O4 3_575 . 89.64(3)
O5 Ni2 O4 3_575 3_575 90.47(3)
O5 Ni2 O4 . 3_575 89.53(3)
O6 Ni2 O4 . 3_575 89.64(3)
O6 Ni2 O4 3_575 3_575 90.36(3)
O4 Ni2 O4 . 3_575 180.0
C1 O1 Ni1 . 2_655 120.79(5)
C1 O2 Ni1 . . 125.50(6)
C2 O3 Ni1 4_576 . 126.31(6)
C2 O4 Ni2 . . 133.73(6)
Ni2 O5 H3 . . 121.7(12)
Ni2 O5 H4 . . 126.1(12)
H3 O5 H4 . . 110.0(16)
Ni2 O6 H5 . . 107.5(12)
Ni2 O6 H6 . . 114.6(11)
H5 O6 H6 . . 103.0(16)
O2 C1 O1 . . 123.70(8)
O2 C1 H1 . . 118.1
O1 C1 H1 . . 118.1
O4 C2 O3 . 4_575 125.14(8)
O4 C2 H2 . . 117.4
O3 C2 H2 4_575 . 117.4
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ni1 O1 4_586 2.0302(6)
Ni1 O1 2_645 2.0302(6)
Ni1 O2 . 2.0503(6)
Ni1 O2 3_676 2.0504(6)
Ni1 O3 3_676 2.0942(6)
Ni1 O3 . 2.0942(6)
Ni2 O5 3_575 2.0255(7)
Ni2 O5 . 2.0256(7)
Ni2 O6 . 2.0663(6)
Ni2 O6 3_575 2.0664(6)
Ni2 O4 . 2.1006(7)
Ni2 O4 3_575 2.1007(7)
O1 C1 . 1.2593(10)
O2 C1 . 1.2546(10)
O3 C2 4_576 1.2618(10)
O4 C2 . 1.2607(10)
O5 H3 . 0.89(2)
O5 H4 . 0.832(18)
O6 H5 . 0.787(18)
O6 H6 . 0.837(18)
C1 H1 . 0.9500
C2 H2 . 0.9500
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O6 H5 O3 2 0.787(18) 1.985(18) 2.7312(9) 158.1(16)
O5 H3 O2 . 0.89(2) 1.87(2) 2.7522(9) 171.2(19)
O5 H4 O4 2 0.832(18) 1.898(18) 2.7271(10) 174.1(17)
O6 H6 O1 3_575 0.837(18) 1.926(18) 2.7610(9) 175.5(16)

_cod_database_fobs_code 1549129
