# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Mn2Cu2(BOPBA).8DMSO
_database_code_depnum_ccdc_archive 'CCDC 1416397'
_audit_update_record             
;
2015-08-18 deposited with the CCDC.
2015-08-19 downloaded from the CCDC.
;

#=============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C16 H21 Cu Mn N2 O9 S3, C2 H6 S O'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C18 H27 Cu Mn N2 O10 S4'
_chemical_formula_weight         678.16
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
cu 13.33800 3.58280 7.16760 0.24700 5.61580 11.39660 1.67350 64.81260 1.19100
-2.01900 0.58900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.01700 0.00900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
n 12.21260 0.00570 3.13220 9.89330 2.01250 28.99750 1.16630 0.58260 -11.52900
0.02900 0.01800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
mn 11.28190 5.34090 7.35730 0.34320 3.01930 17.86740 2.24410 83.75430 1.08960
-0.56800 2.80800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
s 6.90530 1.46790 5.20340 22.21510 1.43790 0.25360 1.58630 56.17200 0.86690
0.31900 0.55700
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   16.9149(12)
_cell_length_b                   9.1324(9)
_cell_length_c                   18.185(2)
_cell_angle_alpha                90.00000
_cell_angle_beta                 92.980(10)
_cell_angle_gamma                90.00000
_cell_volume                     2805.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    300

_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_char_colour                  light_green


#=============================================================================

# 7. EXPERIMENTAL DATA


# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; The Brazilian Synchrotron Light Source (LNLS)
  D10B-XPD beamline
  Campinas/SP
  Brazil
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      300
_diffrn_source                   'Synchrotron radiation'
_diffrn_radiation_type           Synchrotron


_diffrn_radiation_monochromator  Si(111)
_diffrn_measurement_device_type  
; Huber 4+2 circles diffractometer equipped with an Eulerian cradle
;
_diffrn_measurement_method       'reflection θ\ - 2θ\ geometry'
_diffrn_detector                 'NaI(Tl) scintillation counter'
_pd_meas_scan_method             step

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        1500
_pd_meas_2theta_range_min        3.00000
_pd_meas_2theta_range_max        47.97000
_pd_meas_2theta_range_inc        0.030000

#=============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; 
A routine for crystal structure refinements based on rigid-body model with 
constrained generalized coordinates and mean thermal displacements, as 
implemented in Fullprof program,was applied. The [Cu2(bopba)]4- building block
was obtained from the structure of (NBu4)4[Cu2(bopba)] previously determined
from single crystal measurements (M. Kalisz et al., J. Braz. Chem. Soc. 
2007, 18, 916). For the dimethylsulfoxide molecule, a rigid model
was used considering standard bond angles and bond lengths.
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; Five independently isotropic displacement (Biso) were considered
  for the four DMSO molecules and for the [MnCu(bopba)] fragment. 
;

# The next three items are given as text.

_pd_proc_ls_profile_function     'Pearson VII'
_pd_proc_ls_background_function  'Linear interpolation between N given points'
_pd_proc_ls_pref_orient_corr     
; not used
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        5.7114
_pd_proc_ls_prof_wR_factor       7.2977
_pd_proc_ls_prof_wR_expected     4.3821

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       14.9277
_pd_proc_ls_prof_cwR_factor      15.0004
_pd_proc_ls_prof_cwR_expected    9.0073

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            2.7734
_pd_proc_ls_prof_echi2           2.8200

#  Items related to LS refinement

_refine_ls_R_I_factor            6.6713
_refine_ls_number_reflns         397
_refine_ls_number_parameters     29
_refine_ls_number_restraints     0

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        3.0000
_pd_proc_2theta_range_max        47.9700
_pd_proc_2theta_range_inc        0.030000
_pd_proc_wavelength              1.771090

_pd_block_diffractogram_id       ? # The id used for the block containing
# the powder pattern profile (section 11)

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   'not used'


# The following items are used to identify the programs used.

_computing_structure_solution    'FOX-Version 1.9.7.-#1313 and DASH 3.0.1'
_computing_structure_refinement  FULLPROF

#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type # Not in version 2.0.1
_atom_site_type_symbol
Cu1 0.81073 0.29310 0.50100 0.048(4) 1.00000 Uiso Cu
Mn1 0.78755 0.57256 0.75854 0.048(4) 1.00000 Uiso Mn
O1 0.87355 0.42348 0.56455 0.048(4) 1.00000 Uiso O
C1 0.83766 0.46072 0.62123 0.048(4) 1.00000 Uiso C
O2 0.86726 0.53495 0.67207 0.048(4) 1.00000 Uiso O
C2 0.75030 0.40755 0.62721 0.048(4) 1.00000 Uiso C
O3 0.70865 0.44981 0.67577 0.048(4) 1.00000 Uiso O
N1 0.73235 0.31379 0.57114 0.048(4) 1.00000 Uiso N
C3 0.66264 0.23464 0.55654 0.048(4) 1.00000 Uiso C
C4 0.59511 0.22732 0.59665 0.048(4) 1.00000 Uiso C
H1 0.59133 0.28410 0.63882 0.048(4) 1.00000 Uiso H
C5 0.53336 0.13538 0.57403 0.048(4) 1.00000 Uiso C
H2 0.48927 0.13108 0.60232 0.048(4) 1.00000 Uiso H
C6 0.53379 0.04936 0.51121 0.048(4) 1.00000 Uiso C
C7 0.60029 0.05889 0.46961 0.048(4) 1.00000 Uiso C
H3 0.60262 0.00371 0.42674 0.048(4) 1.00000 Uiso H
C8 0.66345 0.14976 0.49088 0.048(4) 1.00000 Uiso C
N2 0.73451 0.16914 0.45326 0.048(4) 1.00000 Uiso N
C9 0.75465 0.11446 0.38936 0.048(4) 1.00000 Uiso C
O4 0.71407 0.02774 0.34801 0.048(4) 1.00000 Uiso O
C10 0.83459 0.16628 0.37006 0.048(4) 1.00000 Uiso C
O5 0.85964 0.13639 0.30875 0.048(4) 1.00000 Uiso O
O6 0.87393 0.25181 0.41754 0.048(4) 1.00000 Uiso O
S1A 0.67836 0.49010 0.36781 0.168(20) 1.00000 Uiso S
O1A 0.71149 0.36776 0.41300 0.168(20) 1.00000 Uiso O
C1A 0.71053 0.65351 0.41105 0.168(20) 1.00000 Uiso C
C2A 0.57978 0.51412 0.39193 0.168(20) 1.00000 Uiso C
H1A 0.55637 0.59221 0.36390 0.168(20) 1.00000 Uiso H
H2A 0.55084 0.42657 0.38198 0.168(20) 1.00000 Uiso H
H3A 0.57886 0.53657 0.44293 0.168(20) 1.00000 Uiso H
H4A 0.69033 0.73491 0.38348 0.168(20) 1.00000 Uiso H
H5A 0.76674 0.65668 0.41355 0.168(20) 1.00000 Uiso H
H6A 0.69184 0.65717 0.45943 0.168(20) 1.00000 Uiso H
S1B 0.10801 -0.04155 0.44104 0.25(2) 1.00000 Uiso S
O1B 0.14301 -0.10848 0.37616 0.25(2) 1.00000 Uiso O
C1B 0.16579 0.11286 0.46549 0.25(2) 1.00000 Uiso C
C2B 0.02695 0.06475 0.40801 0.25(2) 1.00000 Uiso C
H1B 0.14506 0.15895 0.50714 0.25(2) 1.00000 Uiso H
H2B 0.21884 0.08321 0.47711 0.25(2) 1.00000 Uiso H
H3B 0.16468 0.17979 0.42549 0.25(2) 1.00000 Uiso H
H4B 0.00285 0.10975 0.44833 0.25(2) 1.00000 Uiso H
H5B 0.04479 0.13824 0.37579 0.25(2) 1.00000 Uiso H
H6B -0.01048 0.00370 0.38211 0.25(2) 1.00000 Uiso H
S1C 0.39238 0.34611 0.30909 0.22(2) 1.00000 Uiso S
O1C 0.31893 0.35344 0.26140 0.22(2) 1.00000 Uiso O
C1C 0.37840 0.20842 0.37486 0.22(2) 1.00000 Uiso C
C2C 0.46081 0.24113 0.26193 0.22(2) 1.00000 Uiso C
H1C 0.50899 0.23391 0.29102 0.22(2) 1.00000 Uiso H
H2C 0.47049 0.28692 0.21639 0.22(2) 1.00000 Uiso H
H3C 0.43981 0.14590 0.25300 0.22(2) 1.00000 Uiso H
H4C 0.42451 0.20041 0.40668 0.22(2) 1.00000 Uiso H
H5C 0.33438 0.23282 0.40288 0.22(2) 1.00000 Uiso H
H6C 0.36865 0.11769 0.35049 0.22(2) 1.00000 Uiso H
S1D 0.91443 0.76187 0.81352 0.062(17) 1.00000 Uiso S
O1D 0.83807 0.69784 0.78612 0.062(17) 1.00000 Uiso O
C1D 0.90920 0.95114 0.79593 0.062(17) 1.00000 Uiso C
C2D 0.90922 0.78498 0.90923 0.062(17) 1.00000 Uiso C
H1D 0.95741 0.82607 0.92891 0.062(17) 1.00000 Uiso H
H2D 0.90087 0.69270 0.93161 0.062(17) 1.00000 Uiso H
H3D 0.86659 0.84864 0.91880 0.062(17) 1.00000 Uiso H
H4D 0.95740 0.99614 0.81286 0.062(17) 1.00000 Uiso H
H5D 0.86656 0.99236 0.82098 0.062(17) 1.00000 Uiso H
H6D 0.90085 0.96704 0.74449 0.062(17) 1.00000 Uiso H


#=============================================================================

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
? ? ? ? ? ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
? ? ? ? ? ? ? ?

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_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?

#=============================================================================

#=============================================================================
# Additional structures (last six sections and associated data_? identifiers) 
# may be added at this point.                                                 
#=============================================================================

# The following lines are used to test the character set of files sent by     
# network email or other means. They are not part of the CIF data set.        
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789              
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ 
_exptl_crystal_colour            'green powder'
_chemical_properties_physical    'loses solvent'
_exptl_crystal_preparation       'Magnetic properties'
