#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/28/1512845.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_1512845
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         'C14 H14 N4 O3'
_chemical_formula_sum            'C14 H14 N4 O3'
_chemical_formula_weight         286.29
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.675(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2653(4)
_cell_length_b                   12.7937(6)
_cell_length_c                   12.3970(5)
_cell_measurement_temperature    296(2)
_cell_volume                     1456.34(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21867
_diffrn_reflns_theta_full        28.19
_diffrn_reflns_theta_max         28.19
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3560
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0442
_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)+(0.0708P)²+0.2469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1345
_reflns_number_gt                2753
_reflns_number_total             3560
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ICA-2013-395-1-10-3.cif
_cod_data_source_block           l
_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/n'
_cod_database_code               1512845
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
N2 N 0.67297(13) 0.76032(10) -0.02031(9) 0.0526(3) Uani 1 1 d .
N4 N 1.03266(11) 0.64483(8) 0.16979(8) 0.0422(3) Uani 1 1 d .
O1 O 0.81167(11) 0.72425(9) 0.25810(7) 0.0551(3) Uani 1 1 d .
O3 O 1.26141(12) 0.55153(9) -0.01612(9) 0.0633(3) Uani 1 1 d .
C5 C 0.80516(14) 0.72418(10) 0.15948(10) 0.0415(3) Uani 1 1 d .
O2 O 1.04242(13) 0.62244(10) -0.06217(8) 0.0684(3) Uani 1 1 d .
N3 N 0.91466(11) 0.68554(9) 0.10690(9) 0.0436(3) Uani 1 1 d D
C8 C 1.26073(13) 0.56098(10) 0.20325(10) 0.0418(3) Uani 1 1 d .
C7 C 1.13929(15) 0.59350(10) 0.00587(11) 0.0462(3) Uani 1 1 d .
C14 C 1.2817(2) 0.54247(16) -0.12985(15) 0.0794(6) Uani 1 1 d .
H14A H 1.1970 0.5109 -0.1699 0.119 Uiso 1 1 calc R
H14B H 1.3655 0.4998 -0.1360 0.119 Uiso 1 1 calc R
H14C H 1.2961 0.6107 -0.1588 0.119 Uiso 1 1 calc R
C6 C 1.13643(13) 0.60164(10) 0.12637(10) 0.0413(3) Uani 1 1 d .
C1 C 0.3289(2) 0.8950(2) -0.00041(18) 0.0920(7) Uani 1 1 d .
H1A H 0.3268 0.9355 -0.0658 0.138 Uiso 1 1 calc R
H1B H 0.3155 0.9404 0.0591 0.138 Uiso 1 1 calc R
H1C H 0.2522 0.8441 -0.0097 0.138 Uiso 1 1 calc R
C10 C 1.44980(19) 0.58904(16) 0.35221(16) 0.0728(5) Uani 1 1 d .
C9 C 1.33498(17) 0.62670(13) 0.27984(14) 0.0592(4) Uani 1 1 d .
C2 C 0.47262(16) 0.84063(14) 0.02327(12) 0.0586(4) Uani 1 1 d .
C11 C 1.49047(16) 0.48652(15) 0.34911(13) 0.0624(4) Uani 1 1 d .
C12 C 1.41545(17) 0.42032(14) 0.27458(13) 0.0576(4) Uani 1 1 d .
C3 C 0.55715(16) 0.81538(14) 0.11859(12) 0.0559(4) Uani 1 1 d .
C13 C 1.30172(16) 0.45706(12) 0.20121(12) 0.0521(3) Uani 1 1 d .
C4 C 0.67933(13) 0.76600(10) 0.08741(10) 0.0426(3) Uani 1 1 d .
N1 N 0.54540(14) 0.80617(11) -0.05668(10) 0.0586(4) Uani 1 1 d D
H1 H 0.516(2) 0.8108(16) -0.1289(12) 0.079(6) Uiso 1 1 d D
H3 H 0.537(2) 0.8311(15) 0.1879(16) 0.076(5) Uiso 1 1 d .
H5 H 1.249(2) 0.4110(15) 0.1486(15) 0.075(5) Uiso 1 1 d .
H6 H 1.441(2) 0.3473(17) 0.2734(16) 0.083(6) Uiso 1 1 d .
H7 H 1.572(2) 0.4595(16) 0.4013(17) 0.087(6) Uiso 1 1 d .
H8 H 1.506(2) 0.6358(18) 0.4020(19) 0.097(7) Uiso 1 1 d .
H9 H 1.308(2) 0.7013(17) 0.2811(17) 0.085(6) Uiso 1 1 d .
H3N H 0.9096(18) 0.6854(13) 0.0357(11) 0.060(5) Uiso 1 1 d 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'
Zn Zn 0.2839 1.4301 '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
C4 N2 N1 103.43(11)
C6 N4 N3 120.87(11)
C7 O3 C14 117.46(13)
O1 C5 N3 122.58(11)
O1 C5 C4 122.62(12)
N3 C5 C4 114.80(11)
N4 N3 C5 117.11(10)
N4 N3 H3N 120.5(11)
C5 N3 H3N 122.4(11)
C9 C8 C13 119.00(13)
C9 C8 C6 119.97(12)
C13 C8 C6 121.01(12)
O2 C7 O3 124.20(13)
O2 C7 C6 124.39(13)
O3 C7 C6 111.41(11)
O3 C14 H14A 109.5
O3 C14 H14B 109.5
H14A C14 H14B 109.5
O3 C14 H14C 109.5
H14A C14 H14C 109.5
H14B C14 H14C 109.5
N4 C6 C8 116.09(11)
N4 C6 C7 124.00(11)
C8 C6 C7 119.89(11)
C2 C1 H1A 109.5
C2 C1 H1B 109.5
H1A C1 H1B 109.5
C2 C1 H1C 109.5
H1A C1 H1C 109.5
H1B C1 H1C 109.5
C11 C10 C9 120.47(16)
C11 C10 H8 119.2(13)
C9 C10 H8 120.2(13)
C8 C9 C10 120.21(15)
C8 C9 H9 119.7(12)
C10 C9 H9 120.0(12)
N1 C2 C3 105.89(13)
N1 C2 C1 121.89(14)
C3 C2 C1 132.21(15)
C10 C11 C12 119.64(14)
C10 C11 H7 120.4(12)
C12 C11 H7 119.9(12)
C11 C12 C13 120.48(15)
C11 C12 H6 120.2(12)
C13 C12 H6 119.3(12)
C2 C3 C4 105.07(13)
C2 C3 H3 126.2(12)
C4 C3 H3 128.7(12)
C12 C13 C8 120.18(14)
C12 C13 H5 120.9(11)
C8 C13 H5 118.9(11)
N2 C4 C3 111.95(11)
N2 C4 C5 120.98(12)
C3 C4 C5 127.06(12)
N2 N1 C2 113.66(12)
N2 N1 H1 119.7(12)
C2 N1 H1 126.7(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N2 C4 1.3308(17)
N2 N1 1.3423(16)
N4 C6 1.2875(17)
N4 N3 1.3590(14)
O1 C5 1.2160(16)
O3 C7 1.3135(17)
O3 C14 1.452(2)
C5 N3 1.3695(17)
C5 C4 1.4716(16)
O2 C7 1.2049(16)
N3 H3N 0.877(13)
C8 C9 1.3810(19)
C8 C13 1.384(2)
C8 C6 1.4874(16)
C7 C6 1.5012(19)
C14 H14A 0.9600
C14 H14B 0.9600
C14 H14C 0.9600
C1 C2 1.497(2)
C1 H1A 0.9600
C1 H1B 0.9600
C1 H1C 0.9600
C10 C11 1.367(3)
C10 C9 1.383(2)
C10 H8 0.96(2)
C9 H9 0.99(2)
C2 N1 1.345(2)
C2 C3 1.366(2)
C11 C12 1.372(2)
C11 H7 0.99(2)
C12 C13 1.379(2)
C12 H6 0.96(2)
C3 C4 1.395(2)
C3 H3 0.925(19)
C13 H5 0.963(19)
N1 H1 0.902(15)
