#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:53:10 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179904 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/00/7020051.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_7020051
loop_
_publ_author_name
'Cañellas, Pablo'
'Bauzá, Antonio'
'García-Raso, Angel'
'Fiol, Juan J.'
'Deyà, Pere M'
'Molins, Elies'
'Mata, Ignasi'
'Frontera, Antonio'
_publ_section_title
;
 Synthesis, X-ray characterization and computational studies of Cu(ii)
 complexes of N-pyrazolyl pyrimidine.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11161
_journal_page_last               11169
_journal_paper_doi               10.1039/c2dt31162c
_journal_volume                  41
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C7 H6 Cl2 Cu1 N4'
_chemical_formula_sum            'C7 H6 Cl2 Cu N4'
_chemical_formula_weight         280.6
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2012-05-24T20:17:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 116.29(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.013(4)
_cell_length_b                   6.214(2)
_cell_length_c                   9.527(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.5
_cell_measurement_theta_min      9.8
_cell_measurement_wavelength     0.71073
_cell_volume                     478.4(4)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled ω scans'
_diffrn_orient_matrix_type
;
x-axis points to radiation source
the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      -0.08712
_diffrn_orient_matrix_UB_12      0.03466
_diffrn_orient_matrix_UB_13      -0.10769
_diffrn_orient_matrix_UB_21      -0.019536
_diffrn_orient_matrix_UB_22      0.141911
_diffrn_orient_matrix_UB_23      0.038505
_diffrn_orient_matrix_UB_31      0.085753
_diffrn_orient_matrix_UB_32      0.067549
_diffrn_orient_matrix_UB_33      -0.025524
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4164
_diffrn_reflns_theta_full        25.96
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         2.38
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.801
_exptl_absorpt_correction_T_max  0.6133
_exptl_absorpt_correction_T_min  0.4875
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
a grid of 8 x 8 x 8 = 512 sampling points was used
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             278
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0409P)²+0.1870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0684
_reflns_number_gt                908
_reflns_number_total             1028
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31162c.txt
_cod_data_source_block           pm160b
_cod_database_code               7020051
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C3 C 0.8163(5) 0.25 0.6832(5) 0.0477(9) Uani 1 2 d S
H3 H 0.9254 0.25 0.6978 0.057 Uiso 1 2 calc S
C4 C 0.6758(5) 0.25 0.5424(4) 0.0547(10) Uani 1 2 d S
H4 H 0.6706 0.25 0.4427 0.066 Uiso 1 2 calc S
C5 C 0.5431(4) 0.25 0.5801(4) 0.0434(8) Uani 1 2 d S
H5 H 0.4324 0.25 0.5071 0.052 Uiso 1 2 calc S
C7 C 0.8506(4) 0.25 0.9609(4) 0.0316(6) Uani 1 2 d S
C9 C 0.8363(4) 0.25 1.1903(4) 0.0410(8) Uani 1 2 d S
H9 H 0.7771 0.25 1.2492 0.049 Uiso 1 2 calc S
C10 C 1.0071(4) 0.25 1.2653(4) 0.0460(9) Uani 1 2 d S
H10 H 1.0641 0.25 1.374 0.055 Uiso 1 2 calc S
C11 C 1.0889(4) 0.25 1.1753(4) 0.0461(8) Uani 1 2 d S
H11 H 1.2039 0.25 1.2247 0.055 Uiso 1 2 calc S
N1 N 0.5958(3) 0.25 0.7342(3) 0.0342(6) Uani 1 2 d S
N2 N 0.7633(3) 0.25 0.7965(3) 0.0350(6) Uani 1 2 d S
N6 N 1.0128(3) 0.25 1.0204(4) 0.0445(7) Uani 1 2 d S
N8 N 0.7553(3) 0.25 1.0347(3) 0.0323(6) Uani 1 2 d S
Cl1 Cl 0.24463(10) 0.25 0.70088(10) 0.0496(2) Uani 1 2 d S
Cl2 Cl 0.44039(10) 0.25 1.09227(9) 0.0414(2) Uani 1 2 d S
Cu1 Cu 0.50511(4) 0.25 0.89048(4) 0.03492(16) Uani 1 2 d S
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C3 0.055(2) 0.049(2) 0.055(2) 0 0.0392(19) 0
C4 0.072(3) 0.066(3) 0.0359(19) 0 0.034(2) 0
C5 0.048(2) 0.050(2) 0.0303(17) 0 0.0158(15) 0
C7 0.0291(15) 0.0302(15) 0.0370(17) 0 0.0161(13) 0
C9 0.0358(17) 0.051(2) 0.0349(17) 0 0.0149(15) 0
C10 0.0363(17) 0.053(2) 0.0349(18) 0 0.0035(15) 0
C11 0.0277(16) 0.052(2) 0.052(2) 0 0.0116(15) 0
N1 0.0341(13) 0.0406(15) 0.0281(13) 0 0.0139(11) 0
N2 0.0348(14) 0.0385(14) 0.0362(15) 0 0.0200(12) 0
N6 0.0285(13) 0.0505(18) 0.0542(19) 0 0.0182(13) 0
N8 0.0280(12) 0.0385(14) 0.0289(13) 0 0.0111(11) 0
Cl1 0.0287(4) 0.0765(6) 0.0358(5) 0 0.0072(3) 0
Cl2 0.0351(4) 0.0605(5) 0.0344(4) 0 0.0207(3) 0
Cu1 0.0249(2) 0.0541(3) 0.0256(2) 0 0.01105(16) 0
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 0 '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'
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_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-3 2 4
-3 2 0
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.17
-1 0 0 0.17
0 1 0 0.09
0 -1 0 0.09
0 0 1 0.15
0 0 -1 0.15
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N2 C3 C4 106.1(3)
N2 C3 H3 126.9
C4 C3 H3 126.9
C3 C4 C5 105.9(3)
C3 C4 H4 127.1
C5 C4 H4 127.1
N1 C5 C4 111.0(3)
N1 C5 H5 124.5
C4 C5 H5 124.5
N6 C7 N8 128.9(3)
N6 C7 N2 116.6(3)
N8 C7 N2 114.5(2)
N8 C9 C10 120.8(3)
N8 C9 H9 119.6
C10 C9 H9 119.6
C11 C10 C9 117.8(3)
C11 C10 H10 121.1
C9 C10 H10 121.1
N6 C11 C10 123.1(3)
N6 C11 H11 118.4
C10 C11 H11 118.4
C5 N1 N2 105.5(3)
C5 N1 Cu1 139.7(2)
N2 N1 Cu1 114.80(19)
N1 N2 C3 111.5(3)
N1 N2 C7 116.9(2)
C3 N2 C7 131.6(3)
C7 N6 C11 114.2(3)
C7 N8 C9 115.1(3)
C7 N8 Cu1 114.9(2)
C9 N8 Cu1 129.9(2)
N1 Cu1 N8 78.90(11)
N1 Cu1 Cl1 91.59(9)
N8 Cu1 Cl1 170.49(8)
N1 Cu1 Cl2 171.88(8)
N8 Cu1 Cl2 92.98(9)
Cl1 Cu1 Cl2 96.52(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C3 N2 1.360(4)
C3 C4 1.378(6)
C3 H3 0.93
C4 C5 1.392(5)
C4 H4 0.93
C5 N1 1.328(4)
C5 H5 0.93
C7 N6 1.313(4)
C7 N8 1.329(4)
C7 N2 1.407(4)
C9 N8 1.332(4)
C9 C10 1.380(5)
C9 H9 0.93
C10 C11 1.357(6)
C10 H10 0.93
C11 N6 1.323(5)
C11 H11 0.93
N1 N2 1.356(4)
N1 Cu1 1.990(3)
N8 Cu1 2.056(3)
Cl1 Cu1 2.2401(17)
Cl2 Cu1 2.2426(15)
