#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/12/2211252.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_2211252
loop_
_publ_author_name
'Yuan, Wen-Bing'
'Liu, Ming'
'Wu, Shan-Shan'
'Wang, Hai-Yang'
'Zhang, Qi'
_publ_section_title
;trans-Diaquabis(isoquinoline-1-carboxylato-κ²N,O)manganese(II)
 dihydrate
;
_journal_coeditor_code           AT2143
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3215
_journal_page_last               m3216
_journal_paper_doi               10.1107/S1600536806045661
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Mn (C10 H6 N O2)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C20 H16 Mn N2 O6, 2(H2 O1)'
_chemical_formula_sum            'C20 H20 Mn N2 O8'
_chemical_formula_weight         471.32
_chemical_name_systematic
;trans-Diaquabis(isoquinoline-1-carboxylato-\kN,O)manganese(II)
 dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.0570(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.4828(3)
_cell_length_b                   5.22520(10)
_cell_length_c                   15.2252(4)
_cell_measurement_reflns_used    8864
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.30
_cell_volume                     983.26(4)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 2004)'
_computing_data_reduction        RAPID-AUTO
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0131
_diffrn_reflns_av_sigmaI/netI    0.0108
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9138
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pillar
_exptl_crystal_F_000             486.0
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.260
_refine_ls_extinction_coef       0.031(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2253
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0224
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0426P)²+0.4716P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0665
_reflns_number_gt                2159
_reflns_number_total             2253
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            at2143.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2211252
_cod_database_fobs_code          2211252
loop_
_symmetry_equiv_pos_as_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_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_refinement_flags
_atom_site_occupancy
Mn Mn 0.5000 0.5000 0.5000 0.01217(10) Uani d S 1
N N 0.35247(7) 0.59109(18) 0.56007(6) 0.01294(19) Uani d . 1
O O1 0.38456(6) 0.21330(15) 0.45057(5) 0.01580(17) Uani d . 1
O O2 0.20960(6) 0.11467(18) 0.43005(6) 0.0224(2) Uani d . 1
O O3 0.44144(7) 0.74703(15) 0.38343(5) 0.01737(18) Uani d D 1
C C1 0.28786(8) 0.2358(2) 0.46770(7) 0.0135(2) Uani d . 1
C C2 0.26959(8) 0.4329(2) 0.53880(7) 0.0122(2) Uani d . 1
C C3 0.17254(8) 0.4503(2) 0.57823(7) 0.0126(2) Uani d . 1
C C4 0.08460(9) 0.2753(2) 0.56330(7) 0.0169(2) Uani d . 1
H H4 0.0869 0.1379 0.5227 0.020 Uiso calc R 1
C C5 -0.00355(9) 0.3036(2) 0.60701(8) 0.0198(2) Uani d . 1
H H5 -0.0613 0.1839 0.5969 0.024 Uiso calc R 1
C C6 -0.00988(10) 0.5076(2) 0.66683(8) 0.0199(3) Uani d . 1
H H6 -0.0718 0.5248 0.6962 0.024 Uiso calc R 1
C C7 0.07263(9) 0.6804(2) 0.68263(7) 0.0183(2) Uani d . 1
H H7 0.0677 0.8182 0.7226 0.022 Uiso calc R 1
C C8 0.16578(8) 0.6544(2) 0.63945(7) 0.0141(2) Uani d . 1
C C9 0.25448(9) 0.8224(2) 0.65794(7) 0.0165(2) Uani d . 1
H H9 0.2511 0.9621 0.6974 0.020 Uiso calc R 1
C C10 0.34519(9) 0.7841(2) 0.61906(7) 0.0160(2) Uani d . 1
H H10 0.4052 0.8956 0.6336 0.019 Uiso calc R 1
H H3A 0.3991(12) 0.679(3) 0.3431(9) 0.034(4) Uiso d D 1
H H3B 0.4166(14) 0.885(2) 0.3984(12) 0.042(5) Uiso d D 1
O O4 0.29966(9) 0.52451(17) 0.24533(6) 0.0240(2) Uani d D 1
H H4A 0.2970(16) 0.537(4) 0.1913(6) 0.038(5) Uiso d D 1
H H4B 0.2823(14) 0.377(2) 0.2538(13) 0.038(5) Uiso d 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'
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Mn O1 3_666 . 180.0
O1 Mn N 3_666 3_666 74.84(3)
O1 Mn N . 3_666 105.16(3)
O1 Mn N 3_666 . 105.16(3)
O1 Mn N . . 74.84(3)
N Mn N 3_666 . 179.9990(10)
O1 Mn O3 3_666 . 90.24(3)
O1 Mn O3 . . 89.76(3)
N Mn O3 3_666 . 89.69(3)
N Mn O3 . . 90.31(3)
O1 Mn O3 3_666 3_666 89.76(3)
O1 Mn O3 . 3_666 90.24(3)
N Mn O3 3_666 3_666 90.31(3)
N Mn O3 . 3_666 89.68(3)
O3 Mn O3 . 3_666 180.0
C2 N C10 . . 120.00(9)
C2 N Mn . . 115.39(7)
C10 N Mn . . 124.50(7)
C1 O1 Mn . . 118.25(7)
Mn O3 H3A . . 116.4(13)
Mn O3 H3B . . 112.1(13)
H3A O3 H3B . . 110.5(18)
O2 C1 O1 . . 124.56(10)
O2 C1 C2 . . 119.02(9)
O1 C1 C2 . . 116.40(9)
N C2 C3 . . 122.37(10)
N C2 C1 . . 113.71(9)
C3 C2 C1 . . 123.92(9)
C4 C3 C8 . . 118.04(10)
C4 C3 C2 . . 124.96(10)
C8 C3 C2 . . 116.96(10)
C5 C4 C3 . . 120.48(10)
C5 C4 H4 . . 119.8
C3 C4 H4 . . 119.8
C4 C5 C6 . . 121.03(11)
C4 C5 H5 . . 119.5
C6 C5 H5 . . 119.5
C7 C6 C5 . . 120.27(11)
C7 C6 H6 . . 119.9
C5 C6 H6 . . 119.9
C6 C7 C8 . . 120.11(10)
C6 C7 H7 . . 119.9
C8 C7 H7 . . 119.9
C9 C8 C7 . . 121.27(10)
C9 C8 C3 . . 118.63(9)
C7 C8 C3 . . 120.06(10)
C10 C9 C8 . . 119.89(10)
C10 C9 H9 . . 120.1
C8 C9 H9 . . 120.1
N C10 C9 . . 122.08(10)
N C10 H10 . . 119.0
C9 C10 H10 . . 119.0
H4A O4 H4B . . 104.9(18)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Mn O1 3_666 2.1408(8)
Mn O1 . 2.1408(8)
Mn N 3_666 2.2196(9)
Mn N . 2.2196(9)
Mn O3 . 2.2331(8)
Mn O3 3_666 2.2332(8)
N C2 . 1.3285(14)
N C10 . 1.3619(14)
O1 C1 . 1.2756(13)
O2 C1 . 1.2354(13)
O3 H3A . 0.831(9)
O3 H3B . 0.828(9)
C1 C2 . 1.5342(14)
C2 C3 . 1.4284(14)
C3 C4 . 1.4220(15)
C3 C8 . 1.4268(15)
C4 C5 . 1.3715(15)
C4 H4 . 0.9500
C5 C6 . 1.4115(17)
C5 H5 . 0.9500
C6 C7 . 1.3652(17)
C6 H6 . 0.9500
C7 C8 . 1.4202(14)
C7 H7 . 0.9500
C8 C9 . 1.4101(15)
C9 C10 . 1.3641(15)
C9 H9 . 0.9500
C10 H10 . 0.9500
O4 H4A . 0.821(9)
O4 H4B . 0.816(9)
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
O3 H3A O4 . 0.831(9) 1.973(9) 2.8038(12) 178.6(18)
O3 H3B O1 1_565 0.828(9) 1.957(10) 2.7728(11) 168.6(19)
O4 H4A O2 2 0.821(9) 1.882(10) 2.6980(12) 171.9(18)
O4 H4B O4 2_545 0.816(9) 2.108(10) 2.9038(9) 165.1(18)
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_site_symmetry_1
_geom_torsion
O1 Mn N C2 3_666 -179.25(7)
O1 Mn N C2 . 0.75(7)
N Mn N C2 3_666 -81(18)
O3 Mn N C2 . 90.41(7)
O3 Mn N C2 3_666 -89.59(7)
O1 Mn N C10 3_666 -3.03(9)
O1 Mn N C10 . 176.97(9)
N Mn N C10 3_666 95(18)
O3 Mn N C10 . -93.36(9)
O3 Mn N C10 3_666 86.64(9)
O1 Mn O1 C1 3_666 36(7)
N Mn O1 C1 3_666 -172.93(7)
N Mn O1 C1 . 7.07(7)
O3 Mn O1 C1 . -83.32(8)
O3 Mn O1 C1 3_666 96.68(8)
Mn O1 C1 O2 . 165.56(9)
Mn O1 C1 C2 . -12.96(12)
C10 N C2 C3 . -2.43(15)
Mn N C2 C3 . 173.98(8)
C10 N C2 C1 . 176.68(9)
Mn N C2 C1 . -6.91(11)
O2 C1 C2 N . -165.45(10)
O1 C1 C2 N . 13.17(13)
O2 C1 C2 C3 . 13.65(16)
O1 C1 C2 C3 . -167.74(10)
N C2 C3 C4 . -174.98(10)
C1 C2 C3 C4 . 6.00(16)
N C2 C3 C8 . 2.77(15)
C1 C2 C3 C8 . -176.25(9)
C8 C3 C4 C5 . -0.17(16)
C2 C3 C4 C5 . 177.57(10)
C3 C4 C5 C6 . 0.77(17)
C4 C5 C6 C7 . -0.43(18)
C5 C6 C7 C8 . -0.52(17)
C6 C7 C8 C9 . -176.76(10)
C6 C7 C8 C3 . 1.11(16)
C4 C3 C8 C9 . 177.16(10)
C2 C3 C8 C9 . -0.75(15)
C4 C3 C8 C7 . -0.76(15)
C2 C3 C8 C7 . -178.68(9)
C7 C8 C9 C10 . 176.40(10)
C3 C8 C9 C10 . -1.50(16)
C2 N C10 C9 . -0.02(16)
Mn N C10 C9 . -176.08(8)
C8 C9 C10 N . 1.99(17)
