# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_twin
_database_code_depnum_ccdc_archive 'CCDC 1842711'
loop_
_audit_author_name
_audit_author_address
'Dr Manjit Kr. Bhattacharyya'
;Cotton University
India
;
_audit_update_record             
;
2020-07-22 deposited with the CCDC.	2020-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H6 Cl2 Mn N2 O3'
_chemical_formula_weight         291.98

_vrf_PLAT780_twin                
;
PROBLEM: Coordinates do Form a Properly Connected Set Please do!
RESPONSE: Water 2 hydrogens are fixed using DFIX and DANG command.
This is a polymeric structure, and these 2 hydrogens are not in 
calculated position.  
;
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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   5.9147(4)
_cell_length_b                   9.6733(7)
_cell_length_c                   9.9806(7)
_cell_angle_alpha                74.397(4)
_cell_angle_beta                 77.060(3)
_cell_angle_gamma                79.148(4)
_cell_volume                     531.02(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    99(2)
_cell_measurement_reflns_used    5092
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      26.10

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_F_000             290
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.731
_shelx_estimated_absorpt_T_min   0.575
_shelx_estimated_absorpt_T_max   0.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.634
_exptl_absorpt_correction_T_max  0.756
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   SADABS
_diffrn_ambient_temperature      99(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7340
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.155
_diffrn_reflns_theta_max         26.110
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             2088
_reflns_number_gt                1964
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1038P)²+13.2213P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2088
_refine_ls_number_parameters     145
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0753
_refine_ls_wR_factor_ref         0.2732
_refine_ls_wR_factor_gt          0.2723
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_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
Mn1 Mn 1.0844(3) 0.36763(17) 0.14395(16) 0.0107(4) Uani 1 1 d . . . . .
Cl2 Cl 0.9582(5) 0.5388(3) 0.3008(3) 0.0169(6) Uani 1 1 d . . . . .
Cl1 Cl 1.0421(4) 0.1450(3) 0.3215(3) 0.0153(6) Uani 1 1 d . . . . .
O3 O 0.8286(13) 0.7581(8) 0.0219(8) 0.0163(16) Uani 1 1 d D . . . .
O2 O 0.4551(12) 0.3624(9) 0.1563(8) 0.0178(16) Uani 1 1 d . . . . .
N1 N 0.6192(16) 0.7727(10) 0.5168(9) 0.0155(18) Uani 1 1 d . . . . .
O1 O 0.7778(12) 0.4614(8) 0.0435(8) 0.0124(14) Uani 1 1 d . . . . .
C6 C 0.4588(19) 0.6893(12) 0.5199(12) 0.018(2) Uani 1 1 d . . . . .
H6 H 0.4192 0.6137 0.6007 0.021 Uiso 1 1 calc R U . . .
C7 C 0.3520(19) 0.7157(12) 0.4029(11) 0.015(2) Uani 1 1 d . . . . .
H7 H 0.2372 0.6595 0.4018 0.019 Uiso 1 1 calc R U . . .
C3 C 0.4198(18) 0.8282(12) 0.2867(11) 0.015(2) Uani 1 1 d . . . . .
C2 C 0.307(2) 0.8611(13) 0.1647(12) 0.022(2) Uani 1 1 d . . . . .
N2 N 0.2209(19) 0.8895(12) 0.0661(11) 0.026(2) Uani 1 1 d . . . . .
C4 C 0.5841(19) 0.9122(12) 0.2878(12) 0.019(2) Uani 1 1 d . . . . .
H4 H 0.6248 0.9898 0.2093 0.023 Uiso 1 1 calc R U . . .
C5 C 0.6878(19) 0.8805(12) 0.4056(12) 0.018(2) Uani 1 1 d . . . . .
H5 H 0.8055 0.9339 0.4081 0.022 Uiso 1 1 calc R U . . .
C1 C 0.5675(17) 0.4491(11) 0.0576(11) 0.0108(19) Uani 1 1 d . . . . .
H3A H 0.858(19) 0.702(9) 0.105(6) 0.01(3) Uiso 1 1 d D . . . .
H3B H 0.90(2) 0.837(8) -0.005(11) 0.02(4) Uiso 1 1 d D . . . .


_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
Mn1 O1 2.196(7) . ?
Mn1 O2 2.214(7) 1_655 ?
Mn1 O3 2.225(8) 2_765 ?
Mn1 O1 2.250(8) 2_765 ?
Mn1 Cl1 2.407(3) . ?
Mn1 Cl2 2.481(3) . ?
O3 Mn1 2.225(8) 2_765 ?
O3 H3A 0.891(10) . ?
O3 H3B 0.892(10) . ?
O2 C1 1.261(13) . ?
O2 Mn1 2.214(7) 1_455 ?
N1 C6 1.346(14) . ?
N1 C5 1.349(14) . ?
O1 C1 1.244(12) . ?
O1 Mn1 2.250(7) 2_765 ?
C6 C7 1.392(15) . ?
C6 H6 0.9500 . ?
C7 C3 1.403(15) . ?
C7 H7 0.9500 . ?
C3 C4 1.382(15) . ?
C3 C2 1.450(15) . ?
C2 N2 1.153(16) . ?
C4 C5 1.382(16) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C1 C1 1.56(2) 2_665 ?

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
O1 Mn1 O2 151.0(3) . 1_655 ?
O1 Mn1 O3 82.9(3) . 2_765 ?
O2 Mn1 O3 93.9(3) 1_655 2_765 ?
O1 Mn1 O1 76.6(3) . 2_765 ?
O2 Mn1 O1 74.5(3) 1_655 2_765 ?
O3 Mn1 O1 80.4(3) 2_765 2_765 ?
O1 Mn1 Cl1 115.0(2) . . ?
O2 Mn1 Cl1 93.6(2) 1_655 . ?
O3 Mn1 Cl1 89.1(2) 2_765 . ?
O1 Mn1 Cl1 163.4(2) 2_765 . ?
O1 Mn1 Cl2 89.4(2) . . ?
O2 Mn1 Cl2 90.6(2) 1_655 . ?
O3 Mn1 Cl2 170.9(2) 2_765 . ?
O1 Mn1 Cl2 93.2(2) 2_765 . ?
Cl1 Mn1 Cl2 98.49(10) . . ?
Mn1 O3 H3A 111(7) 2_765 . ?
Mn1 O3 H3B 112(8) 2_765 . ?
H3A O3 H3B 112(3) . . ?
C1 O2 Mn1 115.7(6) . 1_455 ?
C6 N1 C5 124.2(9) . . ?
C1 O1 Mn1 141.0(7) . . ?
C1 O1 Mn1 115.6(6) . 2_765 ?
Mn1 O1 Mn1 103.4(3) . 2_765 ?
N1 C6 C7 119.0(10) . . ?
N1 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C6 C7 C3 117.7(10) . . ?
C6 C7 H7 121.2 . . ?
C3 C7 H7 121.2 . . ?
C4 C3 C7 121.7(10) . . ?
C4 C3 C2 119.2(10) . . ?
C7 C3 C2 119.0(10) . . ?
N2 C2 C3 178.5(13) . . ?
C3 C4 C5 118.5(10) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 119.0(10) . . ?
N1 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
O1 C1 O2 125.8(9) . . ?
O1 C1 C1 116.6(11) . 2_665 ?
O2 C1 C1 117.5(10) . 2_665 ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C6 C7 -1.1(17) . . . . ?
N1 C6 C7 C3 0.5(16) . . . . ?
C6 C7 C3 C4 -1.0(16) . . . . ?
C6 C7 C3 C2 -178.3(10) . . . . ?
C7 C3 C4 C5 1.9(17) . . . . ?
C2 C3 C4 C5 179.2(10) . . . . ?
C6 N1 C5 C4 2.0(17) . . . . ?
C3 C4 C5 N1 -2.3(17) . . . . ?
Mn1 O1 C1 O2 1.7(18) . . . . ?
Mn1 O1 C1 O2 -178.6(8) 2_765 . . . ?
Mn1 O1 C1 C1 -178.4(7) . . . 2_665 ?
Mn1 O1 C1 C1 1.3(14) 2_765 . . 2_665 ?
Mn1 O2 C1 O1 -178.6(8) 1_455 . . . ?
Mn1 O2 C1 C1 1.4(14) 1_455 . . 2_665 ?

_refine_diff_density_max         1.122
_refine_diff_density_min         -1.044
_refine_diff_density_rms         0.239

