#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:53:10 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179904 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/00/7020050.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_7020050
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 Cu1 N6 O6'
_chemical_formula_sum            'C7 H6 Cu N6 O6'
_chemical_formula_weight         333.72
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_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             2012-05-23T20:18:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 104.23(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.148(3)
_cell_length_b                   7.071(2)
_cell_length_c                   14.751(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.3
_cell_measurement_theta_min      9.4
_cell_measurement_wavelength     0.71073
_cell_volume                     1127.1(12)
_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      0.024488
_diffrn_orient_matrix_UB_12      -0.117725
_diffrn_orient_matrix_UB_13      0.037396
_diffrn_orient_matrix_UB_21      0.089116
_diffrn_orient_matrix_UB_22      0.029005
_diffrn_orient_matrix_UB_23      0.004609
_diffrn_orient_matrix_UB_31      0.004334
_diffrn_orient_matrix_UB_32      0.072714
_diffrn_orient_matrix_UB_33      0.058779
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4600
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.06
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.979
_exptl_absorpt_correction_T_max  0.7285
_exptl_absorpt_correction_T_min  0.7201
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Cylindrical absorption correction by Gaussian integration.
NEEDLE absorption correction in WinGX (Farrugia, 1999).
Reported Tmax/Tmin includes volume correction.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prims
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2216
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.03
_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)+(0.0490P)²+0.0488P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0834
_reflns_number_gt                1632
_reflns_number_total             2216
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31162c.txt
_cod_data_source_block           pm163
_cod_database_code               7020050
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
C3 C 1.0865(3) -0.2376(5) 0.5558(2) 0.0379(7) Uani 1 1 d .
H3 H 1.0832 -0.3292 0.51 0.046 Uiso 1 1 calc R
C4 C 1.1902(3) -0.1540(5) 0.6087(2) 0.0413(8) Uani 1 1 d .
H4 H 1.2715 -0.1761 0.6063 0.05 Uiso 1 1 calc R
C5 C 1.1491(3) -0.0279(5) 0.6677(2) 0.0367(7) Uani 1 1 d .
H5 H 1.2006 0.0483 0.7121 0.044 Uiso 1 1 calc R
C7 C 0.8618(3) -0.1969(4) 0.5540(2) 0.0296(6) Uani 1 1 d .
C9 C 0.7006(3) -0.3458(5) 0.4626(2) 0.0448(8) Uani 1 1 d .
H9 H 0.667 -0.4282 0.4139 0.054 Uiso 1 1 calc R
C10 C 0.6220(3) -0.2596(5) 0.5080(2) 0.0406(8) Uani 1 1 d .
H10 H 0.5375 -0.2847 0.4919 0.049 Uiso 1 1 calc R
C11 C 0.6721(3) -0.1358(4) 0.5776(2) 0.0352(7) Uani 1 1 d .
H11 H 0.621 -0.0744 0.6094 0.042 Uiso 1 1 calc R
N1 N 1.0268(2) -0.0316(3) 0.65181(17) 0.0310(6) Uani 1 1 d .
N2 N 0.9889(2) -0.1614(3) 0.58271(17) 0.0311(6) Uani 1 1 d .
N6 N 0.7945(2) -0.1008(3) 0.60103(17) 0.0293(5) Uani 1 1 d .
N8 N 0.8232(3) -0.3177(4) 0.48486(18) 0.0398(7) Uani 1 1 d .
N9 N 0.6773(2) 0.3138(4) 0.65053(17) 0.0324(6) Uani 1 1 d .
N10 N 1.0024(2) 0.4214(4) 0.7370(2) 0.0381(6) Uani 1 1 d .
O1 O 0.74512(19) 0.2202(3) 0.71911(13) 0.0370(5) Uani 1 1 d .
O2 O 0.59994(19) 0.4255(3) 0.66746(15) 0.0399(5) Uani 1 1 d .
O3 O 0.6893(2) 0.2885(3) 0.57087(14) 0.0428(6) Uani 1 1 d .
O4 O 1.00146(19) 0.2620(3) 0.77860(14) 0.0380(5) Uani 1 1 d .
O5 O 0.9468(3) 0.4340(4) 0.65419(18) 0.0599(7) Uani 1 1 d .
O6 O 1.0559(3) 0.5554(4) 0.7822(2) 0.0704(9) Uani 1 1 d .
Cu1 Cu 0.88928(3) 0.08597(5) 0.69379(2) 0.02930(13) 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 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'
O O 0.0106 0.006 '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
4 -3 -2
2 3 0
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_3
N2 C3 C4 106.8(3) .
N2 C3 H3 126.6 .
C4 C3 H3 126.6 .
C3 C4 C5 105.8(3) .
C3 C4 H4 127.1 .
C5 C4 H4 127.1 .
N1 C5 C4 110.9(3) .
N1 C5 H5 124.5 .
C4 C5 H5 124.5 .
N8 C7 N6 128.0(3) .
N8 C7 N2 117.7(3) .
N6 C7 N2 114.2(2) .
N8 C9 C10 123.4(3) .
N8 C9 H9 118.3 .
C10 C9 H9 118.3 .
C11 C10 C9 117.5(3) .
C11 C10 H10 121.2 .
C9 C10 H10 121.2 .
N6 C11 C10 121.0(3) .
N6 C11 H11 119.5 .
C10 C11 H11 119.5 .
C5 N1 N2 105.3(2) .
C5 N1 Cu1 141.3(2) .
N2 N1 Cu1 113.41(18) .
C3 N2 N1 111.3(2) .
C3 N2 C7 131.7(3) .
N1 N2 C7 117.0(2) .
C7 N6 C11 116.0(3) .
C7 N6 Cu1 115.01(19) .
C11 N6 Cu1 128.9(2) .
C7 N8 C9 113.9(3) .
O3 N9 O2 122.1(3) .
O3 N9 O1 119.7(2) .
O2 N9 O1 118.2(2) .
O6 N10 O5 122.9(3) .
O6 N10 O4 118.6(3) .
O5 N10 O4 118.4(3) .
N9 O1 Cu1 116.46(17) .
N9 O2 Cu1 127.05(18) 2_656
N10 O4 Cu1 109.16(18) .
N1 Cu1 O4 92.54(10) .
N1 Cu1 O1 172.29(9) .
O4 Cu1 O1 89.74(9) .
N1 Cu1 N6 80.10(10) .
O4 Cu1 N6 172.52(9) .
O1 Cu1 N6 97.37(9) .
N1 Cu1 O2 101.25(10) 2_646
O4 Cu1 O2 82.07(9) 2_646
O1 Cu1 O2 86.35(9) 2_646
N6 Cu1 O2 100.62(10) 2_646
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C3 N2 1.358(4) .
C3 C4 1.361(5) .
C3 H3 0.93 .
C4 C5 1.399(5) .
C4 H4 0.93 .
C5 N1 1.325(4) .
C5 H5 0.93 .
C7 N8 1.318(4) .
C7 N6 1.328(4) .
C7 N2 1.398(4) .
C9 N8 1.340(4) .
C9 C10 1.369(5) .
C9 H9 0.93 .
C10 C11 1.359(4) .
C10 H10 0.93 .
C11 N6 1.346(4) .
C11 H11 0.93 .
N1 N2 1.359(3) .
N1 Cu1 1.973(2) .
N6 Cu1 2.005(2) .
N9 O3 1.228(3) .
N9 O2 1.239(3) .
N9 O1 1.287(3) .
N10 O6 1.225(3) .
N10 O5 1.230(4) .
N10 O4 1.285(3) .
O1 Cu1 1.979(2) .
O2 Cu1 2.317(3) 2_656
O4 Cu1 1.977(2) .
Cu1 O2 2.317(3) 2_646
