# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_repyzmo
_database_code_depnum_ccdc_archive 'CCDC 1049976'
_audit_update_record             
;
2015-02-17 deposited with the CCDC.
2015-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H22 Cl5 O P Re'
_chemical_formula_weight         720.83

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'
P P 0.1023 0.0942 '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'
Re Re -1.0185 7.2310 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'

_cell_length_a                   13.3512(11)
_cell_length_b                   13.3512(11)
_cell_length_c                   7.2677(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1295.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9853
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      29.57

_exptl_crystal_description       irregular
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_F_000             698
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    5.283
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.420
_exptl_absorpt_correction_T_max  0.602
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15280
_diffrn_reflns_av_unetI/netI     0.0092
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.157
_diffrn_reflns_theta_max         26.979
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1425
_reflns_number_gt                1381
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1916P)²+3.3997P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1425
_refine_ls_number_parameters     75
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0804
_refine_ls_wR_factor_ref         0.2665
_refine_ls_wR_factor_gt          0.2639
_refine_ls_goodness_of_fit_ref   1.280
_refine_ls_restrained_S_all      1.280
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.2500 0.2500 0.36663(9) 0.0379(5) Uani 1 4 d S T P . .
Cl1 Cl 0.4133(2) 0.1928(2) 0.3568(3) 0.0430(7) Uani 1 1 d . . . . .
Cl2 Cl 0.2500 0.2500 0.0480(8) 0.0556(14) Uani 1 4 d S T P . .
O1W O 0.2500 0.2500 0.6492(18) 0.042(4) Uani 1 4 d S T P . .
P1 P 0.7500 0.2500 0.5000 0.0340(10) Uani 1 4 d S T P . .
C1 C 0.6541(8) 0.2032(8) 0.6452(11) 0.035(2) Uani 1 1 d . . . . .
C2 C 0.6177(9) 0.2660(8) 0.7803(14) 0.050(3) Uani 1 1 d . . . . .
H2 H 0.6425 0.3308 0.7914 0.060 Uiso 1 1 calc R U . . .
C3 C 0.5441(13) 0.2320(11) 0.8992(17) 0.059(4) Uani 1 1 d . . . . .
H3 H 0.5172 0.2737 0.9891 0.071 Uiso 1 1 calc R U . . .
C4 C 0.5127(15) 0.1370(12) 0.8806(16) 0.061(4) Uani 1 1 d . . . . .
H4 H 0.4654 0.1129 0.9634 0.073 Uiso 1 1 calc R U . . .
C5 C 0.5465(10) 0.0742(8) 0.7470(17) 0.051(2) Uani 1 1 d . . . . .
H5 H 0.5199 0.0102 0.7347 0.061 Uiso 1 1 calc R U . . .
C6 C 0.6196(9) 0.1068(8) 0.6321(11) 0.036(2) Uani 1 1 d . . . . .
H6 H 0.6463 0.0638 0.5443 0.043 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Re1 O1W 2.054(13) . ?
Re1 Cl1 2.311(3) . ?
Re1 Cl1 2.311(3) 4 ?
Re1 Cl1 2.311(3) 3 ?
Re1 Cl1 2.311(3) 2 ?
Re1 Cl2 2.315(6) . ?
P1 C1 1.773(10) . ?
P1 C1 1.773(10) 2_655 ?
P1 C1 1.773(10) 8_656 ?
P1 C1 1.773(10) 7_666 ?
C1 C6 1.370(15) . ?
C1 C2 1.379(14) . ?
C2 C3 1.386(16) . ?
C3 C4 1.34(2) . ?
C4 C5 1.36(2) . ?
C5 C6 1.357(16) . ?

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
O1W Re1 Cl1 91.78(6) . . ?
O1W Re1 Cl1 91.78(6) . 4 ?
Cl1 Re1 Cl1 89.946(4) . 4 ?
O1W Re1 Cl1 91.78(6) . 3 ?
Cl1 Re1 Cl1 89.944(4) . 3 ?
Cl1 Re1 Cl1 176.44(12) 4 3 ?
O1W Re1 Cl1 91.78(6) . 2 ?
Cl1 Re1 Cl1 176.44(12) . 2 ?
Cl1 Re1 Cl1 89.945(4) 4 2 ?
Cl1 Re1 Cl1 89.945(4) 3 2 ?
O1W Re1 Cl2 180.0 . . ?
Cl1 Re1 Cl2 88.22(6) . . ?
Cl1 Re1 Cl2 88.22(6) 4 . ?
Cl1 Re1 Cl2 88.22(6) 3 . ?
Cl1 Re1 Cl2 88.22(6) 2 . ?
C1 P1 C1 106.9(6) . 2_655 ?
C1 P1 C1 110.8(3) . 8_656 ?
C1 P1 C1 110.8(3) 2_655 8_656 ?
C1 P1 C1 110.8(3) . 7_666 ?
C1 P1 C1 110.8(3) 2_655 7_666 ?
C1 P1 C1 106.9(6) 8_656 7_666 ?
C6 C1 C2 120.2(9) . . ?
C6 C1 P1 122.1(8) . . ?
C2 C1 P1 117.6(8) . . ?
C1 C2 C3 119.7(10) . . ?
C4 C3 C2 117.9(12) . . ?
C3 C4 C5 123.4(12) . . ?
C6 C5 C4 118.7(10) . . ?
C5 C6 C1 120.0(10) . . ?

_refine_diff_density_max         4.579
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.420

_shelxl_version_number           2013-4



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile:water (9:1, v/v) solution '
_exptl_crystal_preparation       'Magnetic properties'
