#------------------------------------------------------------------------------
#$Date: 2023-02-06 11:50:15 +0200 (Mon, 06 Feb 2023) $
#$Revision: 280794 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/66/8106695.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_8106695
loop_
_publ_author_name
'Brito, Iván'
'González, Brayan'
'Cárdenas, Alejandro'
_publ_section_title
;
 Crystal structure of catena-poly[tetraaqua-(μ2-succinonitrile-κ 2
 N:N′)cobalt(II)] dinitrate, C4H12CoN4O10
;
_journal_issue                   5
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              837
_journal_page_last               838
_journal_paper_doi               10.1515/ncrs-2017-0072
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C4 H12 Co1 N4 O10'
_chemical_formula_sum            'C4 H12 Co N4 O10'
_chemical_formula_weight         335.11
_chemical_name_common
;
Catena-[(μ-succinonitrile)-cobalt(II)]dinitrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 104.184(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.9379(7)
_cell_length_b                   6.0324(6)
_cell_length_c                   13.6542(13)
_cell_measurement_reflns_used    4127
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      58.982
_cell_measurement_theta_min      5.900
_cell_volume                     633.89(10)
_computing_cell_refinement       'APEX3 (Bruker, 2007) [1]'
_computing_data_collection       'APEX3 (Bruker, 2007) [1]'
_computing_data_reduction        'APEX3 (Bruker, 2007) [1]'
_computing_molecular_graphics    'PLATON (Spek, 2009)[3]'
_computing_publication_material  'PLATON (Spek, 2009)[3]'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)[2]'
_computing_structure_solution    'ShelXS97 (Sheldrick, 2015)[2]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.795
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker AXS D8-Venture,Triumph-Iμ-Cu'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0995
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.795
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14295
_diffrn_reflns_point_group_measured_fraction_full 0.795
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         58.982
_diffrn_reflns_theta_min         5.900
_exptl_absorpt_coefficient_mu    11.200
_exptl_absorpt_correction_T_max  0.326
_exptl_absorpt_correction_T_min  0.135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, R. H. (1995), [4]'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_description       Block
_exptl_crystal_F_000             342
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.0300(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0333
_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)+(0.0537P)²+0.3110P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0899
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                780
_reflns_number_total             913
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2017-0072_suppl.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8106695
_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.
;
_shelxl_version_number           2013-4
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.0000 0.5000 0.5000 0.0223(3) Uani 1 2 d S . P . .
O1 O 0.4373(4) 0.4895(3) 0.3700(2) 0.0415(7) Uani 1 1 d . . . . .
O2 O 0.3183(4) 0.3443(6) 0.2277(2) 0.0858(11) Uani 1 1 d . . . . .
O3 O 0.5539(3) 0.5279(4) 0.2429(2) 0.0447(7) Uani 1 1 d . . . . .
O4 O 0.8791(4) 0.6637(4) 0.5958(2) 0.0443(7) Uani 1 1 d . . . . .
H4A H 0.933(6) 0.746(8) 0.641(4) 0.088(18) Uiso 1 1 d . . . . .
H4B H 0.787(7) 0.615(9) 0.610(4) 0.097(17) Uiso 1 1 d . . . . .
O5 O 0.8511(3) 0.6804(4) 0.38026(19) 0.0430(7) Uani 1 1 d . . . . .
H5A H 0.894(6) 0.775(7) 0.354(3) 0.063(14) Uiso 1 1 d . . . . .
H5B H 0.747(7) 0.620(9) 0.339(4) 0.103(17) Uiso 1 1 d . . . . .
N1 N 0.8073(3) 0.2518(4) 0.4772(2) 0.0318(7) Uani 1 1 d . . . . .
N2 N 0.4354(4) 0.4532(4) 0.2815(2) 0.0323(7) Uani 1 1 d . . . . .
C1 C 0.6952(4) 0.1311(5) 0.4700(2) 0.0290(8) Uani 1 1 d . . . . .
C2 C 0.5485(5) -0.0205(4) 0.4593(3) 0.0345(9) Uani 1 1 d . . . . .
H2A H 0.5904 -0.1722 0.4640 0.041 Uiso 1 1 calc R U . . .
H2B H 0.4697 -0.0007 0.3933 0.041 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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
O4 Co1 O4 180.0 3_766 .
O4 Co1 O5 90.88(11) 3_766 .
O4 Co1 O5 89.12(11) . .
O4 Co1 O5 89.13(11) 3_766 3_766
O4 Co1 O5 90.88(11) . 3_766
O5 Co1 O5 180.0 . 3_766
O4 Co1 N1 90.00(10) 3_766 .
O4 Co1 N1 90.00(10) . .
O5 Co1 N1 90.19(10) . .
O5 Co1 N1 89.81(10) 3_766 .
O4 Co1 N1 90.01(10) 3_766 3_766
O4 Co1 N1 89.99(10) . 3_766
O5 Co1 N1 89.81(10) . 3_766
O5 Co1 N1 90.19(10) 3_766 3_766
N1 Co1 N1 180.0 . 3_766
Co1 O4 H4A 122(4) . .
Co1 O4 H4B 122(4) . .
H4A O4 H4B 111(5) . .
Co1 O5 H5A 121(3) . .
Co1 O5 H5B 121(3) . .
H5A O5 H5B 114(5) . .
C1 N1 Co1 173.3(2) . .
O1 N2 O2 120.8(3) . .
O1 N2 O3 121.0(3) . .
O2 N2 O3 118.2(3) . .
N1 C1 C2 178.7(3) . .
C1 C2 C2 111.1(3) . 3_656
C1 C2 H2A 109.4 . .
C2 C2 H2A 109.4 3_656 .
C1 C2 H2B 109.4 . .
C2 C2 H2B 109.4 3_656 .
H2A C2 H2B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O4 2.054(2) 3_766
Co1 O4 2.054(2) .
Co1 O5 2.075(2) .
Co1 O5 2.075(2) 3_766
Co1 N1 2.108(2) .
Co1 N1 2.108(2) 3_766
O1 N2 1.224(4) .
O2 N2 1.225(4) .
O3 N2 1.268(4) .
O4 H4A 0.82(5) .
O4 H4B 0.85(5) .
O5 H5A 0.79(4) .
O5 H5B 0.95(5) .
N1 C1 1.135(3) .
C1 C2 1.460(4) .
C2 C2 1.520(8) 3_656
C2 H2A 0.9700 .
C2 H2B 0.9700 .
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{c6dad5d6-985f-4fd4-9c7e-d34d8dac8104} y y y
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
{c6dad5d6-985f-4fd4-9c7e-d34d8dac8104} '_publcif_info_datablock.publ_exptl'
loop_
_publcif_info_cif.paper_type
EE
