#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/28/1512844.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_1512844
loop_
_publ_author_name
'Saugata Konar'
'Atanu Jana'
'Kinsuk Das'
'Sangita Ray'
'Sudipta Chatterjee'
'Susanta Kumar Kar'
_publ_section_title
;
 Three new 1D Cu(II) coordination polymers and a binuclear Cu(II) complex
 of two pyrazole derived Schiff base ligands: Heterocyclic ring
 substitution and anion dependent structural variations - Spectral studies
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              1
_journal_page_last               10
_journal_paper_doi               10.1016/j.ica.2012.10.013
_journal_volume                  395
_journal_year                    2013
_chemical_formula_moiety         'C18 H14 Cl Cu N5 O7'
_chemical_formula_sum            'C18 H14 Cl Cu N5 O7'
_chemical_formula_weight         511.34
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 102.36(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.611(6)
_cell_length_b                   15.551(6)
_cell_length_c                   8.837(4)
_cell_measurement_reflns_used    8647
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      1.4
_cell_volume                     1961.4(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX V1.80.05'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_sigmaI/netI    0.0861
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8647
_diffrn_reflns_theta_full        24.49
_diffrn_reflns_theta_max         24.49
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    1.305
_exptl_absorpt_correction_T_max  0.8823
_exptl_absorpt_correction_T_min  0.8508
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3219
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0957P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1501
_refine_ls_wR_factor_ref         0.1770
_reflns_number_gt                2086
_reflns_number_total             3219
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ICA-2013-395-1-10-2.cif
_cod_data_source_block           sk38
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1512844
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'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.80121(5) 0.15361(5) 0.18856(8) 0.0447(3) Uani 1 1 d .
Cl1 Cl 0.80052(13) -0.07857(11) 0.2986(2) 0.0584(5) Uani 1 1 d .
O2 O 0.8073(3) 0.1994(3) 0.3894(4) 0.0454(10) Uani 1 1 d .
N5 N 0.6719(3) 0.1230(3) 0.1958(5) 0.0387(12) Uani 1 1 d .
N2 N 0.8598(3) 0.0958(3) -0.0720(5) 0.0385(12) Uani 1 1 d .
O3 O 0.7166(3) 0.2214(3) 0.5558(5) 0.0484(11) Uani 1 1 d .
N4 N 0.6073(3) 0.0817(3) 0.0842(5) 0.0444(13) Uani 1 1 d .
H4N H 0.5503 0.0759 0.1008 0.053 Uiso 1 1 calc R
N3 N 0.7859(3) 0.0988(3) -0.0048(6) 0.0421(12) Uani 1 1 d .
N1 N 0.9315(4) 0.1598(3) 0.1588(6) 0.0435(13) Uani 1 1 d .
C11 C 0.6462(4) 0.1536(3) 0.3183(7) 0.0390(14) Uani 1 1 d .
C5 C 0.9464(4) 0.1270(3) 0.0220(7) 0.0395(14) Uani 1 1 d .
O1 O 0.5613(3) 0.0096(3) -0.1376(5) 0.0584(12) Uani 1 1 d .
C18 C 0.7292(4) 0.1949(3) 0.4314(7) 0.0382(14) Uani 1 1 d .
C12 C 0.5530(4) 0.1548(3) 0.3482(7) 0.0387(14) Uani 1 1 d .
C17 C 0.5305(5) 0.1148(4) 0.4767(7) 0.0501(16) Uani 1 1 d .
H17 H 0.5773 0.0836 0.5464 0.060 Uiso 1 1 calc R
C9 C 0.7146(4) 0.0607(4) -0.0968(6) 0.0381(14) Uani 1 1 d .
C4 C 1.0313(4) 0.1241(4) -0.0155(8) 0.0459(15) Uani 1 1 d .
H4 H 1.0384 0.1024 -0.1129 0.055 Uiso 1 1 calc R
C3 C 1.1074(4) 0.1536(4) 0.0927(8) 0.0513(17) Uani 1 1 d .
H3 H 1.1679 0.1527 0.0696 0.062 Uiso 1 1 calc R
C7 C 0.8363(4) 0.0564(4) -0.2135(6) 0.0408(14) Uani 1 1 d .
C10 C 0.6240(4) 0.0485(4) -0.0524(7) 0.0428(15) Uani 1 1 d .
O7 O 0.7346(4) -0.0426(4) 0.3747(8) 0.105(2) Uani 1 1 d .
C1 C 1.0072(4) 0.1857(4) 0.2615(8) 0.0481(16) Uani 1 1 d .
H1 H 0.9993 0.2060 0.3593 0.058 Uiso 1 1 calc R
C16 C 0.4414(5) 0.1199(5) 0.5042(8) 0.0560(18) Uani 1 1 d .
H16 H 0.4268 0.0915 0.5912 0.067 Uiso 1 1 calc R
C8 C 0.7447(5) 0.0334(4) -0.2296(7) 0.0462(16) Uani 1 1 d .
H8 H 0.7077 0.0041 -0.3157 0.055 Uiso 1 1 calc R
C2 C 1.0965(5) 0.1843(4) 0.2330(9) 0.0562(17) Uani 1 1 d .
H2 H 1.1487 0.2041 0.3084 0.067 Uiso 1 1 calc R
C13 C 0.4826(5) 0.1991(5) 0.2488(9) 0.066(2) Uani 1 1 d .
H13 H 0.4955 0.2255 0.1587 0.079 Uiso 1 1 calc R
O5 O 0.8635(4) -0.0117(4) 0.2772(7) 0.0899(18) Uani 1 1 d .
C6 C 0.8989(5) 0.0467(5) -0.3221(7) 0.0608(19) Uani 1 1 d .
H6A H 0.8645 0.0200 -0.4180 0.091 Uiso 1 1 calc R
H6B H 0.9521 0.0101 -0.2753 0.091 Uiso 1 1 calc R
H6C H 0.9218 0.1033 -0.3454 0.091 Uiso 1 1 calc R
C15 C 0.3746(5) 0.1654(5) 0.4070(9) 0.066(2) Uani 1 1 d .
H15 H 0.3134 0.1701 0.4269 0.080 Uiso 1 1 calc R
C14 C 0.3958(6) 0.2052(5) 0.2785(10) 0.080(2) Uani 1 1 d .
H14 H 0.3488 0.2372 0.2105 0.096 Uiso 1 1 calc R
O4 O 0.8488(7) -0.1422(4) 0.3930(9) 0.149(3) Uani 1 1 d .
O6 O 0.7558(6) -0.1099(5) 0.1538(7) 0.129(3) Uani 1 1 d .
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
N3 Cu1 O2 173.53(19)
N3 Cu1 N5 89.52(19)
O2 Cu1 N5 85.04(18)
N3 Cu1 N1 80.3(2)
O2 Cu1 N1 104.60(19)
N5 Cu1 N1 167.49(19)
O4 Cl1 O6 112.4(5)
O4 Cl1 O7 108.0(5)
O6 Cl1 O7 110.1(5)
O4 Cl1 O5 109.9(5)
O6 Cl1 O5 108.8(4)
O7 Cl1 O5 107.5(4)
C18 O2 Cu1 112.7(4)
C11 N5 N4 119.3(5)
C11 N5 Cu1 112.8(4)
N4 N5 Cu1 127.6(4)
N3 N2 C7 110.6(5)
N3 N2 C5 115.1(5)
C7 N2 C5 134.0(5)
N5 N4 C10 125.4(5)
N5 N4 H4N 117.3
C10 N4 H4N 117.3
C9 N3 N2 108.5(5)
C9 N3 Cu1 133.6(4)
N2 N3 Cu1 117.9(3)
C1 N1 C5 116.5(5)
C1 N1 Cu1 127.2(4)
C5 N1 Cu1 116.0(4)
N5 C11 C12 127.3(5)
N5 C11 C18 111.3(5)
C12 C11 C18 121.3(5)
C4 C5 N1 123.8(6)
C4 C5 N2 125.9(6)
N1 C5 N2 110.3(5)
O3 C18 O2 123.9(5)
O3 C18 C11 118.4(6)
O2 C18 C11 117.7(5)
C13 C12 C17 117.7(6)
C13 C12 C11 119.5(6)
C17 C12 C11 122.7(6)
C16 C17 C12 121.0(6)
C16 C17 H17 119.5
C12 C17 H17 119.5
N3 C9 C8 107.6(5)
N3 C9 C10 122.1(5)
C8 C9 C10 130.2(5)
C5 C4 C3 117.6(6)
C5 C4 H4 121.2
C3 C4 H4 121.2
C2 C3 C4 120.8(6)
C2 C3 H3 119.6
C4 C3 H3 119.6
C8 C7 N2 105.2(5)
C8 C7 C6 129.8(6)
N2 C7 C6 125.0(6)
O1 C10 N4 118.4(6)
O1 C10 C9 120.1(5)
N4 C10 C9 121.5(5)
N1 C1 C2 123.3(6)
N1 C1 H1 118.3
C2 C1 H1 118.3
C15 C16 C17 119.9(7)
C15 C16 H16 120.0
C17 C16 H16 120.0
C7 C8 C9 108.1(5)
C7 C8 H8 126.0
C9 C8 H8 126.0
C3 C2 C1 117.9(6)
C3 C2 H2 121.1
C1 C2 H2 121.1
C14 C13 C12 120.8(7)
C14 C13 H13 119.6
C12 C13 H13 119.6
C7 C6 H6A 109.5
C7 C6 H6B 109.5
H6A C6 H6B 109.5
C7 C6 H6C 109.5
H6A C6 H6C 109.5
H6B C6 H6C 109.5
C16 C15 C14 119.8(7)
C16 C15 H15 120.1
C14 C15 H15 120.1
C13 C14 C15 120.7(7)
C13 C14 H14 119.7
C15 C14 H14 119.7
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cu1 N3 1.880(5)
Cu1 O2 1.896(4)
Cu1 N5 1.962(5)
Cu1 N1 1.979(5)
Cl1 O4 1.386(6)
Cl1 O6 1.394(6)
Cl1 O7 1.404(6)
Cl1 O5 1.429(5)
O2 C18 1.276(7)
N5 C11 1.309(7)
N5 N4 1.371(6)
N2 N3 1.339(6)
N2 C7 1.368(7)
N2 C5 1.442(7)
O3 C18 1.224(7)
N4 C10 1.382(7)
N4 H4N 0.8800
N3 C9 1.318(7)
N1 C1 1.334(7)
N1 C5 1.371(8)
C11 C12 1.442(8)
C11 C18 1.536(8)
C5 C4 1.352(8)
O1 C10 1.215(7)
C12 C13 1.385(9)
C12 C17 1.395(8)
C17 C16 1.376(9)
C17 H17 0.9500
C9 C8 1.404(8)
C9 C10 1.470(8)
C4 C3 1.381(9)
C4 H4 0.9500
C3 C2 1.369(9)
C3 H3 0.9500
C7 C8 1.363(9)
C7 C6 1.468(8)
C1 C2 1.380(9)
C1 H1 0.9500
C16 C15 1.353(10)
C16 H16 0.9500
C8 H8 0.9500
C2 H2 0.9500
C13 C14 1.353(9)
C13 H13 0.9500
C6 H6A 0.9800
C6 H6B 0.9800
C6 H6C 0.9800
C15 C14 1.385(10)
C15 H15 0.9500
C14 H14 0.9500
