#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:24:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179749 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/45/7004568.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_7004568
loop_
_publ_author_name
'Li, Wei'
'Jia, Hong-Peng'
'Ju, Zhan-Feng'
'Zhang, Jie'
_publ_section_title
;
 A series of manganese--carboxylate coordination polymers exhibiting
 diverse magnetic properties
;
_journal_issue                   39
_journal_name_full               'Dalton Transactions'
_journal_page_first              5350
_journal_page_last               5357
_journal_paper_doi               10.1039/b808691e
_journal_year                    2008
_chemical_formula_moiety         'C14 H7 Mn N3 O8'
_chemical_formula_sum            'C14 H7 Mn N3 O8'
_chemical_formula_weight         400.17
_chemical_name_systematic
;
?
;
_space_group_IT_number           45
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.3259(15)
_cell_length_b                   25.300(2)
_cell_length_c                   7.5240(7)
_cell_measurement_reflns_used    3194
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.2233
_cell_volume                     3488.5(5)
_computing_cell_refinement       'CrystalClear(Rigaku Corp.,2000)'
_computing_data_collection       'CrystalClear(Rigaku Corp.,2000)'
_computing_data_reduction        'CrystalClear(Rigaku Corp.,2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(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       CCD_Profile_fitting
_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  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13311
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(R.H. Blessing, 1995&1997)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.2500
_exptl_crystal_size_mid          0.2500
_exptl_crystal_size_min          0.0500
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.123
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3860
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0541
_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)+(0.1500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1890
_refine_ls_wR_factor_ref         0.2013
_reflns_number_gt                3194
_reflns_number_total             3860
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b808691e.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      Iba2
_cod_database_code               7004568
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, z+1/2'
'x, -y, z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1'
'x+1/2, -y+1/2, z+1'
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 0.90073(3) 0.51713(2) 0.26448(13) 0.0216(2) Uani 1 1 d . . .
C1 C 0.7510(3) 0.3890(2) 0.0834(8) 0.0317(12) Uani 1 1 d . . .
C2 C 0.7102(3) 0.3905(2) 0.2385(9) 0.0386(14) Uani 1 1 d . . .
H2 H 0.7226 0.4149 0.3297 0.046 Uiso 1 1 calc R . .
C3 C 0.6516(3) 0.3566(2) 0.2613(10) 0.0365(12) Uani 1 1 d . . .
C4 C 0.6307(3) 0.3187(2) 0.1325(8) 0.0267(11) Uani 1 1 d . . .
C5 C 0.6761(3) 0.3185(2) -0.0200(9) 0.0333(13) Uani 1 1 d . . .
C6 C 0.7337(3) 0.3523(2) -0.0448(9) 0.0355(13) Uani 1 1 d . . .
H6 H 0.7618 0.3504 -0.1507 0.043 Uiso 1 1 calc R . .
C7 C 0.8109(3) 0.4293(2) 0.0538(8) 0.0331(12) Uani 1 1 d . . .
C8 C 0.5531(3) 0.12791(18) -0.0208(7) 0.0212(10) Uani 1 1 d . . .
C9 C 0.6204(3) 0.1468(2) 0.0368(8) 0.0289(12) Uani 1 1 d . . .
H9 H 0.6614 0.1238 0.0394 0.035 Uiso 1 1 calc R . .
C10 C 0.6282(3) 0.1989(2) 0.0903(9) 0.0306(12) Uani 1 1 d . . .
H10 H 0.6746 0.2116 0.1272 0.037 Uiso 1 1 calc R . .
C11 C 0.5679(3) 0.23306(19) 0.0902(8) 0.0274(11) Uani 1 1 d . . .
C12 C 0.5002(4) 0.21417(16) 0.0315(9) 0.0259(10) Uani 1 1 d . . .
H12 H 0.4590 0.2370 0.0307 0.031 Uiso 1 1 calc R . .
C13 C 0.4932(3) 0.16269(18) -0.0252(7) 0.0244(11) Uani 1 1 d . . .
H13 H 0.4474 0.1505 -0.0678 0.029 Uiso 1 1 calc R . .
C14 C 0.5448(3) 0.07331(18) -0.0785(7) 0.0215(10) Uani 1 1 d . . .
H17 H 0.536(3) 0.289(3) 0.233(9) 0.07(3) Uiso 1 1 d D . .
N1 N 0.6099(4) 0.3623(2) 0.4267(9) 0.061(2) Uani 1 1 d . . .
N2 N 0.6559(4) 0.2866(2) -0.1768(8) 0.0481(16) Uani 1 1 d . . .
N3 N 0.5734(3) 0.28460(18) 0.1558(7) 0.0305(11) Uani 1 1 d D . .
O1 O 0.6439(5) 0.3795(3) 0.5557(8) 0.109(3) Uani 1 1 d . . .
O2 O 0.5469(4) 0.3490(2) 0.4302(9) 0.076(2) Uani 1 1 d . . .
O3 O 0.5925(3) 0.2859(2) -0.2212(9) 0.0604(15) Uani 1 1 d . . .
O4 O 0.7051(4) 0.2637(3) -0.2539(11) 0.091(3) Uani 1 1 d . . .
O5 O 0.8383(2) 0.42900(16) -0.0990(7) 0.0425(11) Uani 1 1 d . . .
O6 O 0.8269(3) 0.4594(2) 0.1785(6) 0.0492(13) Uani 1 1 d . . .
O7 O 0.5856(2) 0.03760(14) -0.0096(5) 0.0257(8) Uani 1 1 d . . .
O8 O 0.5010(2) 0.06133(12) -0.2012(5) 0.0333(9) 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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Mn1 O6 104.9(2) 4_565 . ?
O5 Mn1 O7 112.72(17) 4_565 7_654 ?
O6 Mn1 O7 86.95(17) . 7_654 ?
O5 Mn1 O8 94.05(18) 4_565 5 ?
O6 Mn1 O8 160.94(19) . 5 ?
O7 Mn1 O8 83.74(15) 7_654 5 ?
O5 Mn1 O7 95.40(17) 4_565 6_655 ?
O6 Mn1 O7 82.73(17) . 6_655 ?
O7 Mn1 O7 151.71(13) 7_654 6_655 ?
O8 Mn1 O7 97.81(15) 5 6_655 ?
C6 C1 C2 119.0(5) . . ?
C6 C1 C7 121.2(5) . . ?
C2 C1 C7 119.7(5) . . ?
C1 C2 C3 120.3(6) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C4 123.0(6) . . ?
C2 C3 N1 116.6(6) . . ?
C4 C3 N1 120.4(5) . . ?
N3 C4 C3 123.1(5) . . ?
N3 C4 C5 123.6(5) . . ?
C3 C4 C5 113.3(5) . . ?
C6 C5 C4 124.1(5) . . ?
C6 C5 N2 115.2(6) . . ?
C4 C5 N2 120.0(5) . . ?
C5 C6 C1 120.2(6) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
O6 C7 O5 127.0(5) . . ?
O6 C7 C1 118.1(5) . . ?
O5 C7 C1 114.9(5) . . ?
C9 C8 C13 119.0(4) . . ?
C9 C8 C14 120.8(5) . . ?
C13 C8 C14 120.3(4) . . ?
C10 C9 C8 120.5(5) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.3(5) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
N3 C11 C12 119.6(5) . . ?
N3 C11 C10 121.2(5) . . ?
C12 C11 C10 119.2(4) . . ?
C13 C12 C11 120.2(5) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C8 120.8(5) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
O8 C14 O7 119.9(4) . . ?
O8 C14 C8 120.9(4) . . ?
O7 C14 C8 119.1(4) . . ?
O2 N1 O1 124.5(7) . . ?
O2 N1 C3 119.4(6) . . ?
O1 N1 C3 116.1(7) . . ?
O3 N2 O4 125.0(6) . . ?
O3 N2 C5 118.0(6) . . ?
O4 N2 C5 117.0(6) . . ?
C4 N3 C11 126.6(5) . . ?
C4 N3 H17 126(5) . . ?
C11 N3 H17 106(5) . . ?
C7 O5 Mn1 132.6(4) . 4_564 ?
C7 O6 Mn1 144.3(4) . . ?
C14 O7 Mn1 128.9(3) . 7_644 ?
C14 O7 Mn1 101.3(3) . 6_654 ?
Mn1 O7 Mn1 125.24(17) 7_644 6_654 ?
C14 O8 Mn1 138.7(4) . 5_444 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O5 2.055(4) 4_565 ?
Mn1 O6 2.094(4) . ?
Mn1 O7 2.141(4) 7_654 ?
Mn1 O8 2.166(4) 5 ?
Mn1 O7 2.207(4) 6_655 ?
C1 C6 1.376(8) . ?
C1 C2 1.386(9) . ?
C1 C7 1.514(7) . ?
C2 C3 1.386(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.417(8) . ?
C3 N1 1.467(9) . ?
C4 N3 1.370(7) . ?
C4 C5 1.418(8) . ?
C5 C6 1.371(8) . ?
C5 N2 1.478(8) . ?
C6 H6 0.9500 . ?
C7 O6 1.243(7) . ?
C7 O5 1.254(7) . ?
C8 C9 1.392(7) . ?
C8 C13 1.407(7) . ?
C8 C14 1.456(7) . ?
C9 C10 1.386(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.402(8) . ?
C10 H10 0.9500 . ?
C11 N3 1.398(7) . ?
C11 C12 1.402(8) . ?
C12 C13 1.376(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 O8 1.260(6) . ?
C14 O7 1.283(6) . ?
N1 O2 1.204(8) . ?
N1 O1 1.232(10) . ?
N2 O3 1.208(8) . ?
N2 O4 1.219(8) . ?
N3 H17 0.902(10) . ?
O5 Mn1 2.055(4) 4_564 ?
O7 Mn1 2.141(4) 7_644 ?
O7 Mn1 2.207(4) 6_654 ?
O8 Mn1 2.166(4) 5_444 ?
