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#$Date: 2022-11-10 10:57:30 +0200 (Thu, 10 Nov 2022) $
#$Revision: 279189 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/60/8106050.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_8106050
loop_
_publ_author_name
'Wang, Hui'
'Gao, Yang'
'Lü, Lei'
_publ_section_title
;
 Crystal structure of trans-diaqua-bis(1H-pyrazole-3-carboxylato-κ2
 N,O)manganese(II), C8H10N4O6Mn
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              77
_journal_page_last               78
_journal_paper_doi               10.1515/ncrs-2017-0165
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C8 H10 Mn N4 O6'
_chemical_formula_sum            'C8 H10 Mn N4 O6'
_chemical_formula_weight         313.14
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.1540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.1531(5)
_cell_length_b                   11.7052(11)
_cell_length_c                   9.4154(7)
_cell_measurement_reflns_used    2152
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.292
_cell_measurement_theta_min      2.783
_cell_volume                     565.62(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2751
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    1.199
_exptl_absorpt_correction_T_max  0.7149
_exptl_absorpt_correction_T_min  0.6586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             318
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.154(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0227
_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)+(0.0270P)²+0.2035P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0611
_reflns_number_gt                900
_reflns_number_total             1001
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2017-0165_suppl.cif
_cod_data_source_block           130621b
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               8106050
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.5000 0.5000 0.5000 0.02409(19) Uani 1 2 d S . .
N1 N 0.3875(3) 0.68580(12) 0.50559(15) 0.0237(4) Uani 1 1 d . . .
N2 N 0.2305(3) 0.76013(13) 0.56490(16) 0.0259(4) Uani 1 1 d . . .
H2 H 0.1274 0.7417 0.6281 0.031 Uiso 1 1 calc R . .
O1 O 0.7423(2) 0.58436(11) 0.35255(14) 0.0277(3) Uani 1 1 d . . .
O2 O 0.8443(2) 0.75116(11) 0.25642(14) 0.0296(3) Uani 1 1 d . . .
O3 O 0.1991(3) 0.47570(12) 0.32306(15) 0.0322(3) Uani 1 1 d . . .
H3C H 0.0513 0.5061 0.3310 0.039 Uiso 1 1 d R . .
H3D H 0.1757 0.4063 0.2984 0.039 Uiso 1 1 d R . .
C1 C 0.7152(3) 0.69161(15) 0.33378(18) 0.0213(4) Uani 1 1 d . . .
C2 C 0.5139(3) 0.74888(15) 0.41438(17) 0.0211(4) Uani 1 1 d . . .
C3 C 0.4345(4) 0.86296(16) 0.4160(2) 0.0297(4) Uani 1 1 d . . .
H3 H 0.4916 0.9232 0.3624 0.036 Uiso 1 1 calc R . .
C4 C 0.2531(4) 0.86614(16) 0.5143(2) 0.0317(5) Uani 1 1 d . . .
H4 H 0.1626 0.9303 0.5408 0.038 Uiso 1 1 calc R . .
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'
O O 0.0106 0.0060 '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'
Mn Mn 0.3368 0.7283 '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
O1 Mn1 O1 180.0 3_666 .
O1 Mn1 O3 88.93(5) 3_666 3_666
O1 Mn1 O3 91.07(5) . 3_666
O1 Mn1 O3 91.07(5) 3_666 .
O1 Mn1 O3 88.93(5) . .
O3 Mn1 O3 180.0 3_666 .
O1 Mn1 N1 75.02(5) 3_666 3_666
O1 Mn1 N1 104.98(5) . 3_666
O3 Mn1 N1 88.69(5) 3_666 3_666
O3 Mn1 N1 91.31(5) . 3_666
O1 Mn1 N1 104.98(5) 3_666 .
O1 Mn1 N1 75.02(5) . .
O3 Mn1 N1 91.31(5) 3_666 .
O3 Mn1 N1 88.69(5) . .
N1 Mn1 N1 180.0 3_666 .
N2 N1 C2 104.73(14) . .
N2 N1 Mn1 143.22(11) . .
C2 N1 Mn1 112.02(11) . .
C4 N2 N1 112.19(14) . .
C4 N2 H2 123.9 . .
N1 N2 H2 123.9 . .
C1 O1 Mn1 118.14(10) . .
Mn1 O3 H3C 117.3 . .
Mn1 O3 H3D 113.9 . .
H3C O3 H3D 108.5 . .
O2 C1 O1 125.16(15) . .
O2 C1 C2 118.51(16) . .
O1 C1 C2 116.33(14) . .
N1 C2 C3 111.04(15) . .
N1 C2 C1 118.37(15) . .
C3 C2 C1 130.55(16) . .
C4 C3 C2 104.51(16) . .
C4 C3 H3 127.7 . .
C2 C3 H3 127.7 . .
N2 C4 C3 107.53(16) . .
N2 C4 H4 126.2 . .
C3 C4 H4 126.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.1849(12) 3_666
Mn1 O1 2.1849(12) .
Mn1 O3 2.1901(13) 3_666
Mn1 O3 2.1901(13) .
Mn1 N1 2.2526(14) 3_666
Mn1 N1 2.2526(14) .
N1 N2 1.343(2) .
N1 C2 1.344(2) .
N2 C4 1.338(2) .
N2 H2 0.8600 .
O1 C1 1.274(2) .
O2 C1 1.243(2) .
O3 H3C 0.8500 .
O3 H3D 0.8500 .
C1 C2 1.497(2) .
C2 C3 1.397(3) .
C3 C4 1.374(3) .
C3 H3 0.9300 .
C4 H4 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Mn1 N1 N2 -0.1(2) 3_666 . . .
O1 Mn1 N1 N2 179.9(2) . . . .
O3 Mn1 N1 N2 -89.32(19) 3_666 . . .
O3 Mn1 N1 N2 90.68(19) . . . .
N1 Mn1 N1 N2 167(100) 3_666 . . .
O1 Mn1 N1 C2 -177.32(11) 3_666 . . .
O1 Mn1 N1 C2 2.68(11) . . . .
O3 Mn1 N1 C2 93.43(12) 3_666 . . .
O3 Mn1 N1 C2 -86.57(12) . . . .
N1 Mn1 N1 C2 -10(100) 3_666 . . .
C2 N1 N2 C4 0.2(2) . . . .
Mn1 N1 N2 C4 -177.13(15) . . . .
O1 Mn1 O1 C1 13(100) 3_666 . . .
O3 Mn1 O1 C1 -91.97(12) 3_666 . . .
O3 Mn1 O1 C1 88.03(12) . . . .
N1 Mn1 O1 C1 179.11(12) 3_666 . . .
N1 Mn1 O1 C1 -0.89(12) . . . .
Mn1 O1 C1 O2 177.94(13) . . . .
Mn1 O1 C1 C2 -0.93(19) . . . .
N2 N1 C2 C3 -0.38(19) . . . .
Mn1 N1 C2 C3 177.92(12) . . . .
N2 N1 C2 C1 177.59(14) . . . .
Mn1 N1 C2 C1 -4.12(18) . . . .
O2 C1 C2 N1 -175.39(15) . . . .
O1 C1 C2 N1 3.6(2) . . . .
O2 C1 C2 C3 2.1(3) . . . .
O1 C1 C2 C3 -178.95(18) . . . .
N1 C2 C3 C4 0.4(2) . . . .
C1 C2 C3 C4 -177.26(18) . . . .
N1 N2 C4 C3 0.0(2) . . . .
C2 C3 C4 N2 -0.2(2) . . . .
