#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/24/1512436.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_1512436
loop_
_publ_author_name
'Jie Yang'
'Lei Shen'
'Gao-Wen Yang'
'Qiao-Yun Li'
'Liu-Liu Zhu'
'Wei Shen'
'Cheng Ji'
'Xiao-Feng Shen'
_publ_section_title
;
 Four novel coordination compounds containing Hpypza ligand [Hpypza =
 [3-(2-pyridyl)-1-pyrazolyl] acetic acid]
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              25
_journal_page_last               29
_journal_paper_doi               10.1016/j.ica.2012.06.012
_journal_volume                  392
_journal_year                    2012
_chemical_formula_moiety         'C10 H8 Cl Mn N3 O2'
_chemical_formula_sum            'C10 H8 Cl Mn N3 O2'
_chemical_formula_weight         292.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-05-09 # Formatted by publCIF
;
_cell_angle_alpha                91.47(3)
_cell_angle_beta                 103.46(3)
_cell_angle_gamma                109.95(3)
_cell_formula_units_Z            2
_cell_length_a                   7.9075(16)
_cell_length_b                   8.7088(17)
_cell_length_c                   9.1190(18)
_cell_measurement_temperature    291(2)
_cell_volume                     570.3(2)
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Rigaku mercury'
_diffrn_measurement_method       ω
_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  0.0946
_diffrn_reflns_av_sigmaI/netI    0.1259
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4300
_diffrn_reflns_theta_full        24.20
_diffrn_reflns_theta_max         24.20
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.382
_exptl_absorpt_correction_T_max  0.8195
_exptl_absorpt_correction_T_min  0.7695
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             294
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.1244
_refine_ls_R_factor_gt           0.0631
_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)+(0.0471P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                1118
_reflns_number_total             1768
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2012-392-25-29-4.CIF
_cod_data_source_block           t
_cod_database_code               1512436
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
N1 N 0.7600(7) 0.1614(6) 0.3170(6) 0.0338(13) Uani 1 1 d .
N2 N 0.6156(7) 0.2137(6) 0.2761(5) 0.0297(13) Uani 1 1 d .
N3 N 0.3474(7) 0.3222(6) 0.1372(5) 0.0337(13) Uani 1 1 d .
C1 C 0.8206(10) 0.1310(8) 0.1968(8) 0.0424(18) Uani 1 1 d .
H1A H 0.9168 0.0921 0.1982 0.051 Uiso 1 1 calc R
C2 C 0.7121(9) 0.1687(7) 0.0712(7) 0.0342(16) Uani 1 1 d .
H2A H 0.7218 0.1619 -0.0282 0.041 Uiso 1 1 calc R
C3 C 0.5860(9) 0.2186(7) 0.1235(7) 0.0311(16) Uani 1 1 d .
C4 C 0.4384(8) 0.2733(7) 0.0471(6) 0.0291(15) Uani 1 1 d .
C5 C 0.3895(9) 0.2746(7) -0.1125(7) 0.0390(18) Uani 1 1 d .
H5A H 0.4538 0.2430 -0.1736 0.047 Uiso 1 1 calc R
C6 C 0.2437(11) 0.3243(9) -0.1732(8) 0.054(2) Uani 1 1 d .
H6A H 0.2077 0.3259 -0.2776 0.065 Uiso 1 1 calc R
C7 C 0.1499(9) 0.3718(9) -0.0823(7) 0.048(2) Uani 1 1 d .
H7A H 0.0496 0.4036 -0.1240 0.058 Uiso 1 1 calc R
C8 C 0.2079(9) 0.3712(8) 0.0713(7) 0.0406(18) Uani 1 1 d .
H8A H 0.1469 0.4067 0.1331 0.049 Uiso 1 1 calc R
C10 C 0.8298(8) 0.1413(8) 0.4751(6) 0.0357(16) Uani 1 1 d .
H10A H 0.8194 0.2263 0.5395 0.043 Uiso 1 1 calc R
H10B H 0.9608 0.1570 0.4937 0.043 Uiso 1 1 calc R
C9 C 0.7271(9) -0.0268(8) 0.5200(8) 0.0340(16) Uani 1 1 d .
O1 O 0.5847(7) -0.1279(5) 0.4327(5) 0.0424(12) Uani 1 1 d .
O2 O 0.7993(6) -0.0547(6) 0.6505(5) 0.0485(13) Uani 1 1 d .
Mn1 Mn 0.56093(14) -0.30090(12) 0.61174(10) 0.0321(3) Uani 1 1 d .
Cl1 Cl 0.2668(2) -0.5231(2) 0.45260(18) 0.0408(5) Uani 1 1 d .
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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 N1 N2 111.8(5) . .
C1 N1 C10 127.9(6) . .
N2 N1 C10 120.3(5) . .
N1 N2 C3 105.4(5) . .
N1 N2 Mn1 137.9(4) . 2_656
C3 N2 Mn1 116.6(4) . 2_656
C8 N3 C4 118.1(5) . .
C8 N3 Mn1 125.7(4) . 2_656
C4 N3 Mn1 116.1(4) . 2_656
N1 C1 C2 106.7(6) . .
N1 C1 H1A 126.6 . .
C2 C1 H1A 126.6 . .
C1 C2 C3 106.0(5) . .
C1 C2 H2A 127.0 . .
C3 C2 H2A 127.0 . .
N2 C3 C2 110.0(5) . .
N2 C3 C4 117.9(5) . .
C2 C3 C4 132.1(6) . .
N3 C4 C5 121.6(6) . .
N3 C4 C3 116.0(5) . .
C5 C4 C3 122.4(6) . .
C6 C5 C4 117.4(6) . .
C6 C5 H5A 121.3 . .
C4 C5 H5A 121.3 . .
C5 C6 C7 121.1(6) . .
C5 C6 H6A 119.5 . .
C7 C6 H6A 119.5 . .
C8 C7 C6 118.3(7) . .
C8 C7 H7A 120.9 . .
C6 C7 H7A 120.9 . .
N3 C8 C7 123.5(6) . .
N3 C8 H8A 118.3 . .
C7 C8 H8A 118.3 . .
N1 C10 C9 113.8(5) . .
N1 C10 H10A 108.8 . .
C9 C10 H10A 108.8 . .
N1 C10 H10B 108.8 . .
C9 C10 H10B 108.8 . .
H10A C10 H10B 107.7 . .
O1 C9 O2 123.1(6) . .
O1 C9 C10 122.0(6) . .
O2 C9 C10 114.9(6) . .
O1 C9 Mn1 61.0(3) . .
O2 C9 Mn1 62.2(3) . .
C10 C9 Mn1 176.6(5) . .
C9 O1 Mn1 90.1(4) . .
C9 O2 Mn1 88.4(4) . .
N2 Mn1 O1 98.10(17) 2_656 .
N2 Mn1 N3 73.32(18) 2_656 2_656
O1 Mn1 N3 144.80(18) . 2_656
N2 Mn1 O2 95.75(17) 2_656 .
O1 Mn1 O2 58.39(16) . .
N3 Mn1 O2 88.00(18) 2_656 .
N2 Mn1 Cl1 159.42(13) 2_656 2_646
O1 Mn1 Cl1 102.24(12) . 2_646
N3 Mn1 Cl1 91.47(14) 2_656 2_646
O2 Mn1 Cl1 97.51(12) . 2_646
N2 Mn1 Cl1 88.62(14) 2_656 .
O1 Mn1 Cl1 95.10(13) . .
N3 Mn1 Cl1 118.22(14) 2_656 .
O2 Mn1 Cl1 153.46(13) . .
Cl1 Mn1 Cl1 86.52(7) 2_646 .
N2 Mn1 C9 97.17(18) 2_656 .
O1 Mn1 C9 28.97(17) . .
N3 Mn1 C9 116.7(2) 2_656 .
O2 Mn1 C9 29.44(17) . .
Cl1 Mn1 C9 102.12(14) 2_646 .
Cl1 Mn1 C9 124.06(17) . .
Mn1 Cl1 Mn1 93.48(6) 2_646 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.348(7) .
N1 N2 1.347(6) .
N1 C10 1.457(7) .
N2 C3 1.360(7) .
N2 Mn1 2.218(5) 2_656
N3 C8 1.336(7) .
N3 C4 1.357(7) .
N3 Mn1 2.268(5) 2_656
C1 C2 1.382(8) .
C1 H1A 0.9300 .
C2 C3 1.385(8) .
C2 H2A 0.9300 .
C3 C4 1.447(8) .
C4 C5 1.418(8) .
C5 C6 1.370(9) .
C5 H5A 0.9300 .
C6 C7 1.373(9) .
C6 H6A 0.9300 .
C7 C8 1.370(8) .
C7 H7A 0.9300 .
C8 H8A 0.9300 .
C10 C9 1.531(8) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C9 O1 1.244(7) .
C9 O2 1.263(7) .
C9 Mn1 2.569(6) .
O1 Mn1 2.246(4) .
O2 Mn1 2.273(5) .
Mn1 N2 2.218(5) 2_656
Mn1 N3 2.268(5) 2_656
Mn1 Cl1 2.5104(19) 2_646
Mn1 Cl1 2.544(2) .
Cl1 Mn1 2.5104(19) 2_646
