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#$Date: 2025-08-19 08:12:48 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301798 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/01/2010116.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_2010116
loop_
_publ_author_name
'Saladini, Monica'
_publ_contact_author
;
     Professor Monica Saladini
     Dip. di Chimica Universit\'a di Modena
     Via Campi 183
     41100 Modena
     Italy
;
_publ_section_title
;
 <i>trans</i>-Tetraaquabis(<i>p</i>-nitrohippurato)cobalt(II) dihydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1561
_journal_page_last               1563
_journal_paper_doi               10.1107/S0108270194001769
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C18 H26 Co N4 O16'
_chemical_formula_weight         613.3
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_atom_type_scat_source           'IntTabIV '
_cell_angle_alpha                90.
_cell_angle_beta                 109.540(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   13.1130(10)
_cell_length_b                   5.351(2)
_cell_length_c                   18.757(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      5.5
_cell_volume                     1240.3(5)
_computing_cell_refinement       'CAD4 software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD4 software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD4 software (Enraf-Nonius, 1989)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELX76 (Sheldrick 1976)'
_computing_structure_solution    'SHELX76 (Sheldrick 1976)'
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       '\w/2\q scan'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2531
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        10
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.77
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.64
_exptl_crystal_density_meas      1.60
_exptl_crystal_description       'irregular prisms'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_number_parameters     178
_refine_ls_number_reflns         1363
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.041
_reflns_number_observed          1363
_reflns_number_total             2439
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1099.cif
_cod_data_source_block           mu1099
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-17

 Added _atom_site_type_symbol label and values.

 Antanas Vaitkus
 2013-04-09
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C18 H26 Co1 N4 O16 '
_cod_database_code               2010116
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z
3 -x,-y,-z
4 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_attached_hydrogens
Co Co 0 0 0 0.0234(3) 0
O(1) O -0.0655(2) -0.1350(6) 0.0825(2) 0.0300(10) 0
O(2) O -0.1845(3) 0.1664(7) 0.0809(2) 0.0460(10) 0
C(1) C -0.1347(3) -0.0349(8) 0.1066(2) 0.028(2) 0
C(2) C -0.1624(4) -0.1700(8) 0.1696(3) 0.033(2) 0
N(1) N -0.1875(3) 0.0015(8) 0.2212(2) 0.0310(10) 0
C(3) C -0.1129(4) 0.1664(9) 0.2592(2) 0.032(2) 0
O(3) O -0.0226(2) 0.1741(7) 0.2514(2) 0.0440(10) 0
C(4) C -0.1414(3) 0.3478(9) 0.3105(3) 0.033(2) 0
C(5) C -0.0566(4) 0.4700(10) 0.3626(3) 0.046(2) 0
C(6) C -0.0760(4) 0.6500(10) 0.4104(3) 0.051(2) 0
C(7) C -0.1810(4) 0.6989(9) 0.4040(3) 0.037(2) 0
C(8) C -0.2680(4) 0.5800(10) 0.3532(3) 0.043(2) 0
C(9) C -0.2469(4) 0.4010(10) 0.3057(3) 0.042(2) 0
N(2) N -0.2037(4) 0.8961(8) 0.4524(3) 0.046(2) 0
O(4) O -0.2943(3) 0.9667(8) 0.4388(2) 0.065(2) 0
O(5) O -0.1269(4) 0.9615(8) 0.5067(3) 0.072(2) 0
Ow(1) O -0.0936(3) 0.3178(6) -0.0128(2) 0.0420(10) 2
Ow(2) O 0.1247(2) 0.1646(6) 0.0862(2) 0.0390(10) 2
Ow(3) O 0.0731(2) 0.5020(7) 0.1797(2) 0.0420(10) 2
H(1) H -0.2324 -0.2688 0.1392 3.6 0
H(2) H -0.0982 -0.2722 0.1977 3.6 0
H(3) H -0.2613 0.0002 0.2212 3.4 0
H(4) H 0.0258 0.4512 0.3676 4.4 0
H(5) H -0.0132 0.7261 0.4501 4.8 0
H(6) H -0.3574 0.6189 0.3409 4.2 0
H(7) H -0.3160 0.3287 0.2636 4.2 0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Ow(1) Co Ow(2) 91.40(10) yes
O(1) Co Ow(2) 89.00(10) yes
O(1) Co Ow(1) 89.70(10) yes
Co O(1) C(1) 129.0(3) yes
O(1) C(1) O(2) 124.5(4) yes
O(2) C(1) C(2) 118.1(4) yes
O(1) C(1) C(2) 117.4(4) yes
C(1) C(2) N(1) 112.5(4) yes
C(2) N(1) C(3) 119.1(4) yes
N(1) C(3) C(4) 118.4(4) yes
N(1) C(3) O(3) 121.2(4) yes
O(3) C(3) C(4) 120.4(4) yes
C(3) C(4) C(9) 123.3(4) yes
C(3) C(4) C(5) 116.6(4) yes
C(5) C(4) C(9) 120.0(4) yes
C(4) C(5) C(6) 120.4(5) yes
C(5) C(6) C(7) 118.2(5) yes
C(6) C(7) N(2) 119.1(5) yes
C(6) C(7) C(8) 123.3(5) yes
C(8) C(7) N(2) 117.6(5) yes
C(7) C(8) C(9) 117.6(5) yes
C(4) C(9) C(8) 120.4(5) yes
C(7) N(2) O(5) 115.8(5) yes
C(7) N(2) O(4) 118.9(4) yes
O(4) N(2) O(5) 125.1(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Co O(1) 2.132(3) yes
Co Ow(1) 2.064(3) yes
Co Ow(2) 2.072(3) yes
O(1) C(1) 1.260(6) yes
O(2) C(1) 1.268(5) yes
C(1) C(2) 1.530(7) yes
C(2) N(1) 1.449(6) yes
N(1) C(3) 1.333(6) yes
C(3) O(3) 1.240(6) yes
C(3) C(4) 1.500(7) yes
C(4) C(5) 1.376(6) yes
C(5) C(6) 1.393(8) yes
C(6) C(7) 1.367(8) yes
C(7) C(8) 1.375(6) yes
C(8) C(9) 1.397(8) yes
C(9) C(4) 1.385(7) yes
C(7) N(2) 1.486(7) yes
N(2) O(4) 1.190(7) yes
N(2) O(5) 1.219(6) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139057339
