#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/37/4503755.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_4503755
loop_
_publ_author_name
'Chen, Sheng-Chun'
'Zhang, Zhi-Hui'
'Huang, Kun-Lin'
'Chen, Qun'
'He, Ming-Yang'
'Cui, Ai-Jun'
'Li, Chao'
'Liu, Qi'
'Du, Miao'
_publ_section_title
;
 Solvent-Controlled Assembly of Manganese(II) Tetrachloroterephthalates
 with 1D Chain, 2D Layer, and 3D Coordination Architectures
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3437
_journal_paper_doi               10.1021/cg8003905
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C11 H12 Cl4 Mn O7, C H4 O'
_chemical_formula_sum            'C12 H16 Cl4 Mn O8'
_chemical_formula_weight         484.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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                   13.8957(11)
_cell_length_b                   15.0403(11)
_cell_length_c                   18.9997(14)
_cell_measurement_reflns_used    9651
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.25
_cell_volume                     3970.9(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15385
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.237
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs, bRUKER, 2000'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0461
_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)+(0.0400P)²+0.2200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0887
_reflns_number_gt                1588
_reflns_number_total             2102
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg8003905-file002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     '-C 2c 2 '
_cod_original_sg_symbol_H-M      'Cmcm '
_cod_database_code               4503755
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-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'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'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'
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
C1 C 0.0000 0.0876(3) 0.3633(2) 0.0330(10) Uani 1 2 d S
C2 C 0.0000 0.0416(3) 0.4337(2) 0.0342(10) Uani 1 2 d S
C3 C 0.0000 0.0907(3) 0.4955(2) 0.0322(10) Uani 1 2 d S
C4 C 0.0000 0.0508(3) 0.5608(2) 0.0291(9) Uani 1 2 d S
C5 C 0.0000 0.3199(4) 0.2500 0.0378(15) Uani 1 4 d S
C6 C 0.0000 0.4209(4) 0.2500 0.0341(14) Uani 1 4 d S
C7 C 0.0000 0.4686(3) 0.3125(3) 0.0368(10) Uani 1 2 d S
C8 C 0.0000 0.5606(3) 0.3128(2) 0.0328(9) Uani 1 2 d S
C9 C 0.0000 0.6088(4) 0.2500 0.0308(13) Uani 1 4 d S
C10 C 0.0000 0.7092(4) 0.2500 0.0301(13) Uani 1 4 d S
C11 C 0.2443(2) 0.2581(2) 0.39051(16) 0.0357(7) Uani 1 1 d .
H11A H 0.2708 0.3167 0.3858 0.054 Uiso 1 1 calc R
H11B H 0.2754 0.2279 0.4288 0.054 Uiso 1 1 calc R
H11C H 0.1765 0.2622 0.3997 0.054 Uiso 1 1 calc R
C12 C 0.2261(3) -0.0508(3) 0.2500 0.0342(10) Uani 1 2 d S
H12A H 0.2140 -0.0701 0.2974 0.051 Uiso 0.50 1 calc PR
H12B H 0.2787 -0.0842 0.2307 0.051 Uiso 0.50 1 calc PR
H12C H 0.1695 -0.0604 0.2219 0.051 Uiso 0.50 1 calc PR
C13 C 0.2670(3) 0.0000 0.5000 0.0384(10) Uani 1 2 d S
H13A H 0.3321 -0.0187 0.5081 0.058 Uiso 0.50 1 d PR
H13B H 0.2556 0.0552 0.5239 0.058 Uiso 0.50 1 d PR
H13C H 0.2236 -0.0444 0.5175 0.058 Uiso 0.50 1 d PR
Cl1 Cl 0.0000 0.20640(7) 0.48902(6) 0.0333(2) Uani 1 2 d S
Cl2 Cl 0.0000 0.11320(7) 0.63728(5) 0.0326(2) Uani 1 2 d S
Cl3 Cl 0.0000 0.40992(7) 0.39115(6) 0.0373(3) Uani 1 2 d S
Cl4 Cl 0.0000 0.61985(7) 0.39062(6) 0.0344(3) Uani 1 2 d S
Mn1 Mn 0.15219(4) 0.16042(4) 0.2500 0.02901(18) Uani 1 2 d S
O1 O 0.08064(14) 0.10363(14) 0.33749(11) 0.0337(5) Uani 1 1 d .
O2 O 0.0803(2) 0.2841(2) 0.2500 0.0355(7) Uani 1 2 d S
O3 O -0.0799(2) 0.7465(2) 0.2500 0.0316(6) Uani 1 2 d S
O4 O 0.25961(15) 0.20978(16) 0.32707(11) 0.0347(5) Uani 1 1 d .
H4B H 0.298(3) 0.241(2) 0.3032(19) 0.042 Uiso 1 1 d .
O5 O 0.2497(3) 0.0419(2) 0.2500 0.0434(8) Uani 1 2 d S
H5A H 0.232(5) 0.062(5) 0.210(4) 0.052 Uiso 0.50 1 d P
O7 O 0.2515(3) 0.0121(3) 0.4258(2) 0.0368(11) Uani 0.50 1 d P
H7A H 0.254(5) 0.074(5) 0.415(4) 0.044 Uiso 0.50 1 d P
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'
Mn Mn 0.3368 0.7283 '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'
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 C1 O1 128.1(4) . 12
O1 C1 C2 116.0(2) . .
O1 C1 C2 116.0(2) 12 .
C3 C2 C4 117.9(4) . 9_556
C3 C2 C1 120.5(4) . .
C4 C2 C1 121.6(4) 9_556 .
C4 C3 C2 122.0(4) . .
C4 C3 Cl1 119.9(4) . .
C2 C3 Cl1 118.2(3) . .
C3 C4 C2 120.1(4) . 9_556
C3 C4 Cl2 121.3(3) . .
C2 C4 Cl2 118.5(3) 9_556 .
O2 C5 O2 128.5(6) 3 .
O2 C5 C6 115.7(3) 3 .
O2 C5 C6 115.7(3) . .
C7 C6 C7 117.8(6) . 10_556
C7 C6 C5 121.1(3) . .
C7 C6 C5 121.1(3) 10_556 .
C8 C7 C6 121.3(4) . .
C8 C7 Cl3 120.3(4) . .
C6 C7 Cl3 118.4(3) . .
C7 C8 C9 121.0(4) . .
C7 C8 Cl4 121.3(4) . .
C9 C8 Cl4 117.6(4) . .
C8 C9 C8 117.4(6) 10_556 .
C8 C9 C10 121.3(3) 10_556 .
C8 C9 C10 121.3(3) . .
O3 C10 O3 126.4(6) . 3
O3 C10 C9 116.8(3) . .
O3 C10 C9 116.8(3) 3 .
O4 C11 H11A 109.5 . .
O4 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
O4 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
O5 C12 H12A 109.5 . .
O5 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
O5 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O7 C13 O7 162.8(5) 4_556 .
O7 C13 H13A 87.0 4_556 .
O7 C13 H13A 109.6 . .
O7 C13 H13B 67.6 4_556 .
O7 C13 H13B 109.3 . .
H13A C13 H13B 109.5 . .
O7 C13 H13C 58.5 4_556 .
O7 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
O2 Mn1 O1 97.65(8) . 10_556
O2 Mn1 O1 97.65(8) . .
O1 Mn1 O1 103.48(12) 10_556 .
O2 Mn1 O4 91.35(9) . .
O1 Mn1 O4 165.73(8) 10_556 .
O1 Mn1 O4 86.15(8) . .
O2 Mn1 O4 91.35(9) . 10_556
O1 Mn1 O4 86.15(8) 10_556 10_556
O1 Mn1 O4 165.73(8) . 10_556
O4 Mn1 O4 82.59(12) . 10_556
O2 Mn1 O5 171.01(13) . .
O1 Mn1 O5 87.88(8) 10_556 .
O1 Mn1 O5 87.88(8) . .
O4 Mn1 O5 81.91(9) . .
O4 Mn1 O5 81.91(9) 10_556 .
O2 Mn1 H5A 156(2) . .
O1 Mn1 H5A 70(2) 10_556 .
O1 Mn1 H5A 105(2) . .
O4 Mn1 H5A 97(2) . .
O4 Mn1 H5A 68(2) 10_556 .
O5 Mn1 H5A 22(2) . .
C1 O1 Mn1 144.0(2) . .
C5 O2 Mn1 144.0(4) . .
C11 O4 Mn1 129.00(18) . .
C11 O4 H4B 105(2) . .
Mn1 O4 H4B 105(2) . .
C12 O5 Mn1 129.5(3) . .
C12 O5 H5A 106(5) . .
Mn1 O5 H5A 62(5) . .
C13 O7 H7A 110(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.246(3) .
C1 O1 1.246(3) 12
C1 C2 1.507(6) .
C2 C3 1.387(7) .
C2 C4 1.394(6) 9_556
C3 C4 1.377(6) .
C3 Cl1 1.744(4) .
C4 C2 1.394(6) 9_556
C4 Cl2 1.730(4) .
C5 O2 1.238(4) 3
C5 O2 1.238(4) .
C5 C6 1.520(9) .
C6 C7 1.387(6) .
C6 C7 1.387(6) 10_556
C7 C8 1.384(6) .
C7 Cl3 1.735(5) .
C8 C9 1.396(6) .
C8 Cl4 1.726(4) .
C9 C8 1.396(6) 10_556
C9 C10 1.509(9) .
C10 O3 1.244(4) .
C10 O3 1.244(4) 3
C11 O4 1.423(3) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 O5 1.432(5) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 O7 1.439(4) 4_556
C13 O7 1.439(4) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
Mn1 O2 2.112(3) .
Mn1 O1 2.1169(19) 10_556
Mn1 O1 2.1169(19) .
Mn1 O4 2.219(2) .
Mn1 O4 2.219(2) 10_556
Mn1 O5 2.240(3) .
Mn1 H5A 1.99(8) .
O4 H4B 0.85(4) .
O5 H5A 0.85(7) .
O7 H7A 0.96(7) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4B O3 0.85(4) 1.98(4) 2.725(3) 147(3) 5_545
