#------------------------------------------------------------------------------
#$Date: 2019-11-28 14:11:36 +0200 (Thu, 28 Nov 2019) $
#$Revision: 243924 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/26/7702614.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_7702614
loop_
_publ_author_name
'Grove, Hilde'
'Sletten, Jorunn'
'Julve, Miguel'
'Lloret, Francesc'
_publ_contact_author
;Prof Jorunn Sletten
Department of Chemistry
University of Bergen
Allegaten 41
N-5007 Bergen
NORWAY
;
_publ_section_title
;
 Solid state polymerization causing transition to a ferromagnetic state.
 Crystal structures and magnetic properties of
 [Cu2(dpp)(H2O)(dmso)Cl4]·dmso and [Cu2(dpp)Cl4]n
 (dpp = 2,3-bis(2-pyridyl)pyrazine)
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2487
_journal_paper_doi               10.1039/b103588f
_journal_year                    2001
_chemical_compound_source        'synthesized by H. Grove'
_chemical_formula_analytical     'C14 H10 Cl4 Cu2 N4'
_chemical_formula_structural     '[Cu (C14 H10 N4) Cl4]n'
_chemical_formula_sum            'C14 H10 Cl4 Cu2 N4'
_chemical_formula_weight         503.14
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.876(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1964(3)
_cell_length_b                   15.0813(8)
_cell_length_c                   7.2346(4)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      4
_cell_volume                     1657.15(13)
_computing_cell_refinement       'SAINT, version 5.00'
_computing_data_collection       'SMART, version 5.054'
_computing_data_reduction        'SAINT, version 5.00'
_computing_molecular_graphics    'XP, version 4.3, 1992'
_computing_publication_material  'CIFTAB, Sheldrick, 1993'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       '2K SMART CCD'
_diffrn_measurement_method       ω
_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  0.0867
_diffrn_reflns_av_sigmaI/netI    0.0993
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11809
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.34
_diffrn_standards_decay_%        0
_diffrn_standards_number
'50 first frames remeasured at end of data collection'
_exptl_absorpt_coefficient_mu    3.215
_exptl_absorpt_correction_T_max  'see above'
_exptl_absorpt_correction_T_min  'ratio of min to max absorption 0.813466'
_exptl_absorpt_correction_type   'semiempirical, SADABS'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_description       needle
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.524
_refine_diff_density_rms         '0.128 #===END'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.975
_refine_ls_goodness_of_fit_obs   1.077
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3599
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.437
_refine_ls_restrained_S_obs      1.077
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_obs          0.0445
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0239P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1164
_refine_ls_wR_factor_obs         0.0676
_reflns_number_observed          2258
_reflns_number_total             3630
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b103588f.txt
_cod_data_source_block           cudppclpoly
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0239P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0239P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21 / c'
_cod_database_code               7702614
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.13187(3) 0.22624(4) 0.13544(8) 0.0201(2) Uani 1 d .
Cu2 Cu 0.47448(3) 0.01641(4) -0.26532(8) 0.0197(2) Uani 1 d .
Cl1 Cl 0.02874(7) 0.26241(8) 0.3495(2) 0.0237(3) Uani 1 d .
Cl2 Cl 0.17900(7) 0.36619(8) 0.1043(2) 0.0243(3) Uani 1 d .
Cl3 Cl 0.58066(7) 0.11163(8) -0.1760(2) 0.0281(3) Uani 1 d .
Cl4 Cl 0.57156(7) -0.08056(8) -0.3856(2) 0.0261(3) Uani 1 d .
N1 N 0.1100(2) 0.0945(2) 0.1598(5) 0.0191(9) Uani 1 d .
N2 N 0.2520(2) 0.1757(2) 0.0511(5) 0.0179(9) Uani 1 d .
N3 N 0.3812(2) 0.0923(2) -0.1423(5) 0.0179(9) Uani 1 d .
N4 N 0.3714(2) -0.0686(2) -0.2722(5) 0.0181(9) Uani 1 d .
C1 C 0.0403(3) 0.0573(3) 0.2390(6) 0.0247(12) Uani 1 d .
H1 H -0.0096(3) 0.0933(3) 0.2605(6) 0.030 Uiso 1 calc R
C2 C 0.0378(3) -0.0303(3) 0.2904(6) 0.0243(12) Uani 1 d .
H2 H -0.0144(3) -0.0557(3) 0.3361(6) 0.029 Uiso 1 calc R
C3 C 0.1131(3) -0.0804(3) 0.2738(6) 0.0242(11) Uani 1 d .
H3 H 0.1151(3) -0.1397(3) 0.3177(6) 0.029 Uiso 1 calc R
C4 C 0.1854(3) -0.0432(3) 0.1927(6) 0.0228(11) Uani 1 d .
H4 H 0.2382(3) -0.0763(3) 0.1822(6) 0.027 Uiso 1 calc R
C5 C 0.1800(3) 0.0422(3) 0.1273(6) 0.0168(10) Uani 1 d .
C6 C 0.2493(3) 0.0869(3) 0.0264(6) 0.0172(10) Uani 1 d .
C7 C 0.3195(3) 0.2211(3) -0.0149(6) 0.0217(11) Uani 1 d .
H7 H 0.3208(3) 0.2838(3) -0.0036(6) 0.026 Uiso 1 calc R
C8 C 0.3876(3) 0.1780(3) -0.0992(6) 0.0213(11) Uani 1 d .
H8 H 0.4395(3) 0.2097(3) -0.1269(6) 0.026 Uiso 1 calc R
C9 C 0.3090(3) 0.0464(3) -0.0945(6) 0.0162(10) Uani 1 d .
C10 C 0.2978(3) -0.0390(3) -0.1916(6) 0.0171(11) Uani 1 d .
C11 C 0.2177(3) -0.0825(3) -0.2167(6) 0.0232(11) Uani 1 d .
H11 H 0.1656(3) -0.0586(3) -0.1677(6) 0.028 Uiso 1 calc R
C12 C 0.2154(3) -0.1612(3) -0.3144(6) 0.0230(11) Uani 1 d .
H12 H 0.1616(3) -0.1929(3) -0.3297(6) 0.028 Uiso 1 calc R
C13 C 0.2900(3) -0.1937(3) -0.3887(6) 0.0240(12) Uani 1 d .
H13 H 0.2892(3) -0.2483(3) -0.4541(6) 0.029 Uiso 1 calc R
C14 C 0.3676(3) -0.1448(3) -0.3667(6) 0.0250(12) Uani 1 d .
H14 H 0.4196(3) -0.1665(3) -0.4206(6) 0.030 Uiso 1 calc R
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'
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_3
N1 Cu1 N2 79.31(14) .
N1 Cu1 Cl2 170.74(10) .
N2 Cu1 Cl2 91.67(11) .
N1 Cu1 Cl1 93.25(10) .
N2 Cu1 Cl1 154.59(11) .
Cl2 Cu1 Cl1 94.08(5) .
N1 Cu1 Cl1 92.18(11) 4_565
N2 Cu1 Cl1 107.83(10) 4_565
Cl2 Cu1 Cl1 92.58(4) 4_565
Cl1 Cu1 Cl1 96.63(4) 4_565
N4 Cu2 N3 79.53(14) .
N4 Cu2 Cl3 164.42(11) .
N3 Cu2 Cl3 91.08(11) .
N4 Cu2 Cl4 95.43(11) .
N3 Cu2 Cl4 173.76(11) .
Cl3 Cu2 Cl4 93.01(5) .
N4 Cu2 Cl4 91.53(11) 3_654
N3 Cu2 Cl4 92.47(10) 3_654
Cl3 Cu2 Cl4 101.35(5) 3_654
Cl4 Cu2 Cl4 91.34(4) 3_654
Cu1 Cl1 Cu1 98.46(4) 4_566
C1 N1 C5 117.9(4) .
C1 N1 Cu1 125.5(3) .
C5 N1 Cu1 115.2(3) .
C7 N2 C6 118.7(4) .
C7 N2 Cu1 127.4(3) .
C6 N2 Cu1 112.2(3) .
C8 N3 C9 119.4(4) .
C8 N3 Cu2 126.7(3) .
C9 N3 Cu2 113.9(3) .
C14 N4 C10 118.8(4) .
C14 N4 Cu2 125.3(3) .
C10 N4 Cu2 115.5(3) .
N1 C1 C2 123.1(4) .
N1 C1 H1 118.4(3) .
C2 C1 H1 118.4(3) .
C1 C2 C3 118.2(4) .
C1 C2 H2 120.9(3) .
C3 C2 H2 120.9(3) .
C2 C3 C4 119.2(5) .
C2 C3 H3 120.4(3) .
C4 C3 H3 120.4(3) .
C5 C4 C3 119.1(4) .
C5 C4 H4 120.4(3) .
C3 C4 H4 120.4(3) .
N1 C5 C4 121.7(4) .
N1 C5 C6 113.7(4) .
C4 C5 C6 124.5(4) .
N2 C6 C9 119.4(4) .
N2 C6 C5 114.1(4) .
C9 C6 C5 126.4(4) .
N2 C7 C8 120.8(4) .
N2 C7 H7 119.6(3) .
C8 C7 H7 119.6(3) .
N3 C8 C7 120.7(4) .
N3 C8 H8 119.7(2) .
C7 C8 H8 119.7(3) .
N3 C9 C6 118.6(4) .
N3 C9 C10 114.0(4) .
C6 C9 C10 127.1(4) .
N4 C10 C11 121.3(4) .
N4 C10 C9 114.2(4) .
C11 C10 C9 124.2(4) .
C12 C11 C10 118.7(4) .
C12 C11 H11 120.6(3) .
C10 C11 H11 120.6(3) .
C13 C12 C11 120.2(4) .
C13 C12 H12 119.9(3) .
C11 C12 H12 119.9(3) .
C12 C13 C14 118.5(4) .
C12 C13 H13 120.8(3) .
C14 C13 H13 120.8(3) .
N4 C14 C13 122.3(4) .
N4 C14 H14 118.9(3) .
C13 C14 H14 118.9(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.024(4) .
Cu1 N2 2.088(3) .
Cu1 Cl2 2.2425(13) .
Cu1 Cl1 2.3043(12) .
Cu1 Cl1 2.5600(13) 4_565
Cu2 N4 2.024(4) .
Cu2 N3 2.049(3) .
Cu2 Cl3 2.2394(13) .
Cu2 Cl4 2.2708(12) .
Cu2 Cl4 2.7726(13) 3_654
Cl1 Cu1 2.5600(13) 4_566
N1 C1 1.343(5) .
N1 C5 1.351(5) .
N2 C7 1.335(5) .
N2 C6 1.352(5) .
N3 C8 1.332(5) .
N3 C9 1.351(5) .
N4 C14 1.338(6) .
N4 C10 1.354(5) .
C1 C2 1.373(6) .
C1 H1 0.95 .
C2 C3 1.379(6) .
C2 H2 0.95 .
C3 C4 1.382(6) .
C3 H3 0.95 .
C4 C5 1.374(6) .
C4 H4 0.95 .
C5 C6 1.465(6) .
C6 C9 1.418(6) .
C7 C8 1.380(6) .
C7 H7 0.95 .
C8 H8 0.95 .
C9 C10 1.474(6) .
C10 C11 1.390(6) .
C11 C12 1.381(6) .
C11 H11 0.95 .
C12 C13 1.361(6) .
C12 H12 0.95 .
C13 C14 1.395(6) .
C13 H13 0.95 .
C14 H14 0.95 .
