#------------------------------------------------------------------------------
#$Date: 2019-11-08 02:35:03 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224802 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/80/7058042.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_7058042
loop_
_publ_author_name
'Pathak, Sayantan'
'Ghosh, Mithun K.'
'Mandal, Manab'
'Mandal, Vivekananda'
'Bhattacharyya, Arnab'
'Ghorai, Tanmay K.'
_publ_section_title
;
 Synthesis of a new acetate bridged Cu(ii) building block generated 1D
 polymer and studies on structural, magnetic, antibacterial and anticancer
 properties
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2019
_journal_paper_doi               10.1039/C8NJ04937H
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C38 H42 Cu3 I6 N6 O8'
_chemical_formula_weight         1662.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2018-12-03 deposited with the CCDC.
2018-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 133.170(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.504(4)
_cell_length_b                   24.027(6)
_cell_length_c                   10.129(3)
_cell_measurement_reflns_used    7468
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.76
_cell_volume                     2574.4(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture Duo Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19903
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.490
_diffrn_reflns_theta_min         2.182
_exptl_absorpt_coefficient_mu    4.876
_exptl_absorpt_correction_T_max  0.458
_exptl_absorpt_correction_T_min  0.391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'multi-scan absorption correction'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1562
_exptl_crystal_preparation       'Magnetic properties,Biological activity'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.865
_refine_diff_density_min         -2.561
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         3338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1592
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2353
_reflns_number_total             3338
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj04937h2.cif
_cod_data_source_block           Compound110
_cod_depositor_comments          'Adding full bibliography for 7058042.cif.'
_cod_original_cell_volume        2574.2(11)
_cod_database_code               7058042
_shelx_shelxl_version_number     2018/1
_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'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
I2 I 0.500000 0.15834(2) 0.000000 0.0370(2) Uani 1 2 d S T P
I1 I 0.39637(5) 0.16110(2) 0.16599(7) 0.0509(2) Uani 1 1 d . . .
Cu1 Cu 0.59530(8) 0.500000 0.23020(11) 0.0180(2) Uani 1 2 d S T P
Cu2 Cu 0.500000 0.500000 0.500000 0.0343(4) Uani 1 4 d S T P
O4 O 0.7746(4) 0.500000 0.4650(7) 0.0209(11) Uani 1 2 d S T P
O1 O 0.4113(5) 0.500000 0.0179(7) 0.0209(10) Uani 1 2 d S T P
O2 O 0.3748(5) 0.500000 0.1983(7) 0.0275(12) Uani 1 2 d S T P
O3 O 0.6616(5) 0.500000 0.5358(7) 0.0307(13) Uani 1 2 d S T P
N2 N 0.500000 0.4066(2) 0.500000 0.0214(13) Uani 1 2 d S T P
N1 N 0.6026(4) 0.41426(18) 0.2376(5) 0.0207(9) Uani 1 1 d . . .
C1 C 0.5025(5) 0.3819(2) 0.1660(7) 0.0243(11) Uani 1 1 d . . .
H1 H 0.424785 0.398913 0.104549 0.029 Uiso 1 1 calc R U .
C2 C 0.5089(6) 0.3243(2) 0.1789(8) 0.0306(13) Uani 1 1 d . . .
H2 H 0.437168 0.303063 0.125368 0.037 Uiso 1 1 calc R U .
C5 C 0.7137(5) 0.3887(2) 0.3251(7) 0.0274(12) Uani 1 1 d . . .
H5 H 0.783857 0.410383 0.372998 0.033 Uiso 1 1 calc R U .
C9 C 0.3363(7) 0.500000 0.0450(9) 0.0180(14) Uani 1 2 d S T P
C6 C 0.3921(5) 0.3783(2) 0.3848(7) 0.0268(12) Uani 1 1 d . . .
H6 H 0.316872 0.398143 0.304464 0.032 Uiso 1 1 calc R U .
C11 C 0.7675(7) 0.500000 0.5826(10) 0.0194(15) Uani 1 2 d S T P
C10 C 0.1976(7) 0.500000 -0.1209(10) 0.0304(18) Uani 1 2 d S T P
H10A H 0.164401 0.463145 -0.141846 0.046 Uiso 0.5 1 calc R U P
H10B H 0.184597 0.511680 -0.223326 0.046 Uiso 0.5 1 calc R U P
H10C H 0.155032 0.525175 -0.104042 0.046 Uiso 0.5 1 calc R U P
C3 C 0.6259(6) 0.2995(2) 0.2744(8) 0.0352(14) Uani 1 1 d . . .
H3 H 0.633861 0.261068 0.288369 0.042 Uiso 1 1 calc R U .
C8 C 0.500000 0.2904(4) 0.500000 0.039(2) Uani 1 2 d S T P
H8 H 0.499998 0.251663 0.499999 0.047 Uiso 1 2 calc R U P
C12 C 0.8866(7) 0.500000 0.7763(10) 0.0327(19) Uani 1 2 d S T P
H12A H 0.914329 0.462367 0.816677 0.049 Uiso 0.5 1 calc R U P
H12B H 0.872390 0.517377 0.846362 0.049 Uiso 0.5 1 calc R U P
H12C H 0.950307 0.520256 0.791212 0.049 Uiso 0.5 1 calc R U P
C7 C 0.3867(6) 0.3200(2) 0.3789(8) 0.0314(13) Uani 1 1 d . . .
H7 H 0.309725 0.301496 0.296548 0.038 Uiso 1 1 calc R U .
C4 C 0.7284(6) 0.3311(2) 0.3472(9) 0.0363(14) Uani 1 1 d . . .
H4 H 0.807024 0.314739 0.410687 0.044 Uiso 1 1 calc R U .
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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
I1 I2 I1 177.41(2) . 2_655
O1 Cu1 O4 172.0(2) . .
O1 Cu1 N1 92.14(12) . 6_565
O4 Cu1 N1 87.92(12) . 6_565
O1 Cu1 N1 92.14(12) . .
O4 Cu1 N1 87.92(12) . .
N1 Cu1 N1 175.7(2) 6_565 .
O3 Cu2 O3 180.0(3) 5_666 .
O3 Cu2 N2 90.000(1) 5_666 5_666
O3 Cu2 N2 90.000(1) . 5_666
O3 Cu2 N2 90.000(1) 5_666 .
O3 Cu2 N2 90.000(1) . .
N2 Cu2 N2 180.0 5_666 .
O3 Cu2 O2 90.15(19) 5_666 5_666
O3 Cu2 O2 89.85(19) . 5_666
N2 Cu2 O2 90.000(1) 5_666 5_666
N2 Cu2 O2 90.000(1) . 5_666
O3 Cu2 O2 89.85(19) 5_666 .
O3 Cu2 O2 90.15(19) . .
N2 Cu2 O2 90.000(1) 5_666 .
N2 Cu2 O2 90.000(1) . .
O2 Cu2 O2 180.0(3) 5_666 .
C11 O4 Cu1 104.1(4) . .
C9 O1 Cu1 118.4(4) . .
C9 O2 Cu2 163.1(5) . .
C11 O3 Cu2 171.2(5) . .
C6 N2 C6 118.6(7) 2_656 .
C6 N2 Cu2 120.7(3) 2_656 .
C6 N2 Cu2 120.7(3) . .
C1 N1 C5 117.3(5) . .
C1 N1 Cu1 123.4(4) . .
C5 N1 Cu1 119.3(3) . .
N1 C1 C2 123.4(5) . .
N1 C1 H1 118.3 . .
C2 C1 H1 118.3 . .
C1 C2 C3 117.7(5) . .
C1 C2 H2 121.1 . .
C3 C2 H2 121.1 . .
N1 C5 C4 122.8(5) . .
N1 C5 H5 118.6 . .
C4 C5 H5 118.6 . .
O2 C9 O1 122.9(7) . .
O2 C9 C10 121.0(6) . .
O1 C9 C10 116.1(6) . .
N2 C6 C7 123.0(5) . .
N2 C6 H6 118.5 . .
C7 C6 H6 118.5 . .
O3 C11 O4 120.6(7) . .
O3 C11 C12 121.0(7) . .
O4 C11 C12 118.3(7) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C10 H10A 109.5(5) . 6_565
H10A C10 H10A 134.6 . 6_565
H10B C10 H10A 78.1 . 6_565
H10C C10 H10A 34.0 . 6_565
C9 C10 H10B 109.5(9) . 6_565
H10A C10 H10B 78.1 . 6_565
H10B C10 H10B 34.0 . 6_565
H10C C10 H10B 134.6 . 6_565
H10A C10 H10B 109.5 6_565 6_565
C9 C10 H10C 109.5(13) . 6_565
H10A C10 H10C 34.0 . 6_565
H10B C10 H10C 134.6 . 6_565
H10C C10 H10C 78.1 . 6_565
H10A C10 H10C 109.5 6_565 6_565
H10B C10 H10C 109.5 6_565 6_565
C4 C3 C2 120.2(5) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C7 C8 C7 118.8(8) 2_656 .
C7 C8 H8 120.6 2_656 .
C7 C8 H8 120.6 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C12 H12A 109.47(10) . 6_565
H12A C12 H12A 140.7 . 6_565
H12B C12 H12A 60.9 . 6_565
H12C C12 H12A 51.6 . 6_565
C11 C12 H12B 109.5(10) . 6_565
H12A C12 H12B 60.9 . 6_565
H12B C12 H12B 51.6 . 6_565
H12C C12 H12B 140.7 . 6_565
H12A C12 H12B 109.5 6_565 6_565
C11 C12 H12C 109.5(11) . 6_565
H12A C12 H12C 51.6 . 6_565
H12B C12 H12C 140.7 . 6_565
H12C C12 H12C 60.9 . 6_565
H12A C12 H12C 109.5 6_565 6_565
H12B C12 H12C 109.5 6_565 6_565
C8 C7 C6 118.2(6) . .
C8 C7 H7 120.9 . .
C6 C7 H7 120.9 . .
C3 C4 C5 118.6(6) . .
C3 C4 H4 120.7 . .
C5 C4 H4 120.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I2 I1 2.9236(7) .
I2 I1 2.9236(7) 2_655
Cu1 O1 1.973(5) .
Cu1 O4 1.989(5) .
Cu1 N1 2.062(4) 6_565
Cu1 N1 2.062(4) .
Cu2 O3 2.112(5) 5_666
Cu2 O3 2.112(5) .
Cu2 N2 2.244(6) 5_666
Cu2 N2 2.244(6) .
Cu2 O2 2.246(5) 5_666
Cu2 O2 2.246(5) .
O4 C11 1.264(8) .
O1 C9 1.292(8) .
O2 C9 1.239(9) .
O3 C11 1.261(8) .
N2 C6 1.332(6) 2_656
N2 C6 1.332(6) .
N1 C1 1.341(7) .
N1 C5 1.343(6) .
C1 C2 1.386(7) .
C1 H1 0.9300 .
C2 C3 1.387(9) .
C2 H2 0.9300 .
C5 C4 1.396(8) .
C5 H5 0.9300 .
C9 C10 1.498(10) .
C6 C7 1.403(8) .
C6 H6 0.9300 .
C11 C12 1.481(10) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C10 H10A 0.96(3) 6_565
C10 H10B 0.96(4) 6_565
C10 H10C 0.96(6) 6_565
C3 C4 1.353(9) .
C3 H3 0.9300 .
C8 C7 1.398(7) 2_656
C8 C7 1.398(7) .
C8 H8 0.9300 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C12 H12A 0.960(5) 6_565
C12 H12B 0.96(4) 6_565
C12 H12C 0.96(5) 6_565
C7 H7 0.9300 .
C4 H4 0.9300 .
