#------------------------------------------------------------------------------
#$Date: 2016-08-07 12:16:23 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185492 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/96/7039657.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_7039657
loop_
_publ_author_name
'Golla, Upendarrao'
'Adhikary, Amit'
'Mondal, Amit Kumar'
'Tomar, Raghuvir Singh'
'Konar, Sanjit'
_publ_section_title
;
 Synthesis, structure, magnetic and biological activity studies of
 bis-hydrazone derived Cu(ii) and Co(ii) coordination compounds.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11849
_journal_page_last               11863
_journal_paper_doi               10.1039/c6dt01496h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C11 H15 Cl Cu N2 O8'
_chemical_formula_weight         402.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/cc1j9s1n
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-06-18 deposited with the CCDC.
2016-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.40(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.627(14)
_cell_length_b                   8.412(10)
_cell_length_c                   16.461(18)
_cell_measurement_reflns_used    3420
_cell_measurement_temperature    120
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.85
_cell_volume                     1605(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0786
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4148
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        27.131
_diffrn_reflns_theta_max         27.131
_diffrn_reflns_theta_min         2.721
_exptl_absorpt_coefficient_mu    1.568
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_description       Block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.996
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3547
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0838
_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)+(0.1370P)²+9.9202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2443
_refine_ls_wR_factor_ref         0.2629
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3347
_reflns_number_total             3547
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt01496h2.cif
_cod_data_source_block           Compound2
_cod_depositor_comments
'Adding full bibliography for 7039656--7039659.cif.'
_cod_database_code               7039657
_shelx_shelxl_version_number     2014/7
_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+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Cu01 Cu 0.87863(15) 0.55641(12) 0.50894(9) 0.0278(6) Uani 1 1 d . .
Cl02 Cl 0.2187(4) 0.7893(3) 0.3651(3) 0.0656(16) Uani 1 1 d . .
O003 O 1.0326(8) 0.5907(7) 0.5578(5) 0.027(2) Uani 1 1 d . .
O004 O 0.8952(10) 0.7453(8) 0.4109(5) 0.040(3) Uani 1 1 d . .
O005 O 0.7143(9) 0.5233(8) 0.4760(5) 0.033(2) Uani 1 1 d . .
N006 N 0.8128(10) 0.6821(8) 0.5933(6) 0.024(3) Uani 1 1 d . .
N007 N 0.6951(11) 0.6816(9) 0.5844(6) 0.030(3) Uani 1 1 d . .
H007 H 0.6543 0.7330 0.6171 0.035 Uiso 1 1 calc R U
O1 O 0.3129(14) 0.6841(12) 0.3625(7) 0.074(4) Uani 1 1 d . .
C009 C 1.2204(15) 0.7597(13) 0.7246(8) 0.035(4) Uani 1 1 d . .
H009 H 1.2986 0.7591 0.7416 0.042 Uiso 1 1 calc R U
C00A C 1.1799(15) 0.6829(11) 0.6529(7) 0.033(4) Uani 1 1 d . .
H00C H 1.2335 0.6348 0.6217 0.040 Uiso 1 1 calc R U
C00B C 1.0663(13) 0.6743(10) 0.6260(7) 0.026(4) Uani 1 1 d . .
C00C C 0.6453(13) 0.5935(12) 0.5200(7) 0.027(4) Uani 1 1 d . .
C00D C 1.1412(16) 0.8376(12) 0.7706(8) 0.040(5) Uani 1 1 d . .
H00D H 1.1659 0.8890 0.8188 0.049 Uiso 1 1 calc R U
C00E C 0.9882(14) 0.7541(11) 0.6716(7) 0.032(4) Uani 1 1 d . .
C00F C 0.8638(13) 0.7552(11) 0.6543(7) 0.030(4) Uani 1 1 d . .
H00F H 0.8192 0.8114 0.6890 0.036 Uiso 1 1 calc R U
C00G C 1.0268(14) 0.8372(12) 0.7435(8) 0.034(4) Uani 1 1 d . .
H00G H 0.9739 0.8919 0.7726 0.041 Uiso 1 1 calc R U
O4 O 0.2105(14) 0.8812(12) 0.2914(8) 0.082(5) Uani 1 1 d . .
C00I C 0.5198(14) 0.5854(12) 0.5084(9) 0.046(4) Uani 1 1 d . .
H00E H 0.4928 0.6526 0.4629 0.055 Uiso 1 1 calc R U
H00H H 0.4865 0.6246 0.5568 0.055 Uiso 1 1 calc R U
O5 O 0.5349(15) 0.8069(15) 0.6822(8) 0.085(5) Uani 1 1 d . .
H5 H 0.5787 0.8189 0.7232 0.127 Uiso 1 1 calc R U
C00K C 0.8552(19) 0.9009(14) 0.4213(10) 0.064(6) Uani 1 1 d . .
H00I H 0.7742 0.9057 0.4051 0.096 Uiso 1 1 calc R U
H00J H 0.8959 0.9725 0.3882 0.096 Uiso 1 1 calc R U
H00K H 0.8681 0.9310 0.4775 0.096 Uiso 1 1 calc R U
O2 O 0.228(3) 0.880(2) 0.4309(9) 0.178(12) Uani 1 1 d . .
O3 O 0.1162(17) 0.6876(16) 0.3605(15) 0.150(9) Uani 1 1 d . .
C1 C 0.486(3) 0.9585(19) 0.657(2) 0.166(16) Uani 1 1 d . .
H1A H 0.4898 1.0298 0.7027 0.249 Uiso 1 1 calc R U
H1B H 0.4070 0.9442 0.6369 0.249 Uiso 1 1 calc R U
H1C H 0.5287 1.0023 0.6146 0.249 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'
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'
Cu Cu 0.3201 1.2651 '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
O003 Cu01 N006 91.4(4) . .
O003 Cu01 O005 171.3(3) . .
N006 Cu01 O005 81.2(4) . .
O003 Cu01 O003 79.6(4) . 3_766
N006 Cu01 O003 167.8(4) . 3_766
O005 Cu01 O003 107.1(4) . 3_766
O003 Cu01 O004 93.7(4) . .
N006 Cu01 O004 100.7(3) . .
O005 Cu01 O004 92.1(4) . .
O003 Cu01 O004 88.1(3) 3_766 .
O003 Cu01 Cu01 40.6(2) . 3_766
N006 Cu01 Cu01 131.5(4) . 3_766
O005 Cu01 Cu01 145.7(2) . 3_766
O003 Cu01 Cu01 39.0(3) 3_766 3_766
O004 Cu01 Cu01 91.1(3) . 3_766
O2 Cl02 O1 112.0(14) . .
O2 Cl02 O4 112.1(9) . .
O1 Cl02 O4 108.3(8) . .
O2 Cl02 O3 113.1(16) . .
O1 Cl02 O3 105.2(9) . .
O4 Cl02 O3 105.7(11) . .
C00B O003 Cu01 128.5(8) . .
C00B O003 Cu01 130.4(8) . 3_766
Cu01 O003 Cu01 100.4(4) . 3_766
C00K O004 Cu01 121.1(8) . .
C00C O005 Cu01 114.9(8) . .
C00F N006 N007 119.0(10) . .
C00F N006 Cu01 129.4(10) . .
N007 N006 Cu01 111.6(7) . .
N006 N007 C00C 116.2(10) . .
C00A C009 C00D 118.8(16) . .
C00B C00A C009 123.7(13) . .
O003 C00B C00A 120.5(10) . .
O003 C00B C00E 122.4(13) . .
C00A C00B C00E 117.1(11) . .
O005 C00C N007 116.2(13) . .
O005 C00C C00I 125.1(11) . .
N007 C00C C00I 118.7(10) . .
C00G C00D C009 119.0(12) . .
C00B C00E C00G 120.6(14) . .
C00B C00E C00F 125.3(11) . .
C00G C00E C00F 114.0(11) . .
N006 C00F C00E 122.9(11) . .
C00D C00G C00E 120.7(12) . .
C00C C00I C00I 110.6(13) . 3_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu01 O003 1.927(10) .
Cu01 N006 1.948(9) .
Cu01 O005 1.965(10) .
Cu01 O003 1.994(7) 3_766
Cu01 O004 2.283(7) .
Cu01 Cu01 3.013(5) 3_766
Cl02 O2 1.325(15) .
Cl02 O1 1.411(14) .
Cl02 O4 1.435(11) .
Cl02 O3 1.464(19) .
O003 C00B 1.358(14) .
O003 Cu01 1.994(7) 3_766
O004 C00K 1.404(15) .
O005 C00C 1.267(14) .
N006 C00F 1.283(15) .
N006 N007 1.365(15) .
N007 C00C 1.385(16) .
C009 C00A 1.396(17) .
C009 C00D 1.40(2) .
C00A C00B 1.362(19) .
C00B C00E 1.393(16) .
C00C C00I 1.46(2) .
C00D C00G 1.37(2) .
C00E C00G 1.418(17) .
C00E C00F 1.45(2) .
C00I C00I 1.53(2) 3_666
O5 C1 1.44(3) .
