#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:04:38 +0100 (vie 25 de mar de 2016) $
#$Revision: 179739 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/35/7003586.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_7003586
loop_
_publ_author_name
'Yuste, C.'
'Armentano, D.'
'Marino, N.'
'Cañadillas-Delgado, L.'
'Delgado, F. S.'
'Ruiz-Pérez, C.'
'Rillema, D. P.'
'Lloret, F.'
'Julve, M.'
_publ_section_title
;
 Synthesis, crystal structures and magnetic properties of
 tricyanomethanide-containing copper(II) complexes
;
_journal_issue                   12
_journal_name_full               'Dalton Transactions'
_journal_page_first              1583
_journal_page_last               1596
_journal_paper_doi               10.1039/b717347d
_journal_year                    2008
_chemical_formula_sum            'C23 H11 Cu N9'
_chemical_formula_weight         476.95
_chemical_name_systematic
;
?
;
_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                 93.657(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4688(4)
_cell_length_b                   13.2245(10)
_cell_length_c                   21.0460(15)
_cell_measurement_temperature    273(2)
_cell_volume                     2074.5(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'X8APEXII 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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            44419
_diffrn_reflns_theta_full        27.26
_diffrn_reflns_theta_max         27.26
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    1.085
_exptl_absorpt_correction_T_max  0.8992
_exptl_absorpt_correction_T_min  0.8455
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4601
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0278
_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)+(0.0392P)²+0.6505P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                3916
_reflns_number_total             4601
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717347d.txt
_cod_data_source_block           compound4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7003586
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.37048(2) 0.373191(15) 0.117986(9) 0.03350(8) Uani 1 1 d . . .
N1 N 0.32580(18) 0.23429(11) 0.07961(7) 0.0377(3) Uani 1 1 d . . .
N2 N 0.27577(16) 0.41084(11) 0.03319(6) 0.0326(3) Uani 1 1 d . . .
N3 N 0.40623(18) 0.52558(11) 0.12192(7) 0.0378(3) Uani 1 1 d . . .
C1 C 0.3558(3) 0.14573(15) 0.10900(10) 0.0501(5) Uani 1 1 d . . .
H1 H 0.4095 0.1454 0.1501 0.060 Uiso 1 1 calc R . .
C2 C 0.3096(3) 0.05476(17) 0.08027(12) 0.0623(6) Uani 1 1 d . . .
H2 H 0.3295 -0.0059 0.1019 0.075 Uiso 1 1 calc R . .
C3 C 0.2340(3) 0.05543(16) 0.01926(12) 0.0631(6) Uani 1 1 d . . .
H3 H 0.2043 -0.0051 -0.0013 0.076 Uiso 1 1 calc R . .
C4 C 0.2025(3) 0.14608(16) -0.01134(11) 0.0528(5) Uani 1 1 d . . .
H4 H 0.1509 0.1475 -0.0527 0.063 Uiso 1 1 calc R . .
C5 C 0.2477(2) 0.23455(13) 0.01977(8) 0.0369(4) Uani 1 1 d . . .
C6 C 0.2186(2) 0.33710(14) -0.00690(8) 0.0354(3) Uani 1 1 d . . .
C7 C 0.1456(2) 0.36219(15) -0.06719(9) 0.0439(4) Uani 1 1 d . . .
H7 H 0.1040 0.3123 -0.0955 0.053 Uiso 1 1 calc R . .
C8 C 0.1365(2) 0.46276(16) -0.08400(9) 0.0476(5) Uani 1 1 d . . .
H8 H 0.0875 0.4805 -0.1242 0.057 Uiso 1 1 calc R . .
C9 C 0.1982(2) 0.53797(15) -0.04266(9) 0.0433(4) Uani 1 1 d . . .
H9 H 0.1926 0.6057 -0.0545 0.052 Uiso 1 1 calc R . .
C10 C 0.26895(19) 0.50873(13) 0.01737(8) 0.0340(3) Uani 1 1 d . . .
C11 C 0.3462(2) 0.57584(13) 0.06829(8) 0.0363(4) Uani 1 1 d . . .
C12 C 0.3611(2) 0.67912(14) 0.06312(10) 0.0454(4) Uani 1 1 d . . .
H12 H 0.3174 0.7124 0.0264 0.054 Uiso 1 1 calc R . .
C13 C 0.4424(3) 0.73271(15) 0.11359(11) 0.0523(5) Uani 1 1 d . . .
H13 H 0.4553 0.8025 0.1109 0.063 Uiso 1 1 calc R . .
C14 C 0.5036(3) 0.68227(16) 0.16753(10) 0.0530(5) Uani 1 1 d . . .
H14 H 0.5589 0.7174 0.2017 0.064 Uiso 1 1 calc R . .
C15 C 0.4824(3) 0.57880(16) 0.17064(9) 0.0481(4) Uani 1 1 d . . .
H15 H 0.5222 0.5450 0.2076 0.058 Uiso 1 1 calc R . .
N4 N 0.57155(18) 0.33773(13) 0.17876(7) 0.0421(3) Uani 1 1 d . . .
N5 N 1.1497(2) 0.36397(13) 0.17647(8) 0.0462(4) Uani 1 1 d . . .
N6 N 0.9109(2) 0.34409(17) 0.36153(8) 0.0632(5) Uani 1 1 d . . .
C16 C 0.8747(2) 0.34376(13) 0.24032(8) 0.0339(3) Uani 1 1 d . . .
C17 C 0.7067(2) 0.34045(13) 0.20750(8) 0.0328(3) Uani 1 1 d . . .
C18 C 1.0265(2) 0.35370(13) 0.20528(8) 0.0344(4) Uani 1 1 d . . .
C19 C 0.8931(2) 0.34390(15) 0.30727(9) 0.0408(4) Uani 1 1 d . . .
C20 C 0.8525(3) 0.08492(15) 0.16995(10) 0.0492(5) Uani 1 1 d . . .
C21 C 0.8403(3) 0.14895(16) 0.11742(10) 0.0496(5) Uani 1 1 d . . .
C22 C 0.7262(3) 0.00690(17) 0.17547(10) 0.0541(5) Uani 1 1 d . . .
C23 C 0.9939(3) 0.09590(16) 0.21694(12) 0.0621(6) Uani 1 1 d . . .
N7 N 0.8280(3) 0.20238(17) 0.07373(9) 0.0694(5) Uani 1 1 d . . .
N8 N 0.6223(3) -0.05608(18) 0.18018(11) 0.0820(7) Uani 1 1 d . . .
N9 N 1.1077(4) 0.10540(18) 0.25518(14) 0.0973(9) 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'
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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N4 151.30(6) . . ?
N2 Cu1 N1 79.92(6) . . ?
N4 Cu1 N1 98.20(6) . . ?
N2 Cu1 N3 79.78(6) . . ?
N4 Cu1 N3 96.72(6) . . ?
N1 Cu1 N3 158.84(6) . . ?
N2 Cu1 N5 107.25(6) . 1_455 ?
N4 Cu1 N5 101.45(6) . 1_455 ?
N1 Cu1 N5 93.71(6) . 1_455 ?
N3 Cu1 N5 97.94(6) . 1_455 ?
C1 N1 C5 118.84(16) . . ?
C1 N1 Cu1 126.26(13) . . ?
C5 N1 Cu1 114.76(11) . . ?
C10 N2 C6 122.81(14) . . ?
C10 N2 Cu1 118.88(11) . . ?
C6 N2 Cu1 118.31(12) . . ?
C15 N3 C11 118.65(17) . . ?
C15 N3 Cu1 126.85(13) . . ?
C11 N3 Cu1 114.49(11) . . ?
N1 C1 C2 122.08(19) . . ?
C3 C2 C1 118.8(2) . . ?
C2 C3 C4 119.6(2) . . ?
C5 C4 C3 119.37(19) . . ?
N1 C5 C4 121.33(17) . . ?
N1 C5 C6 113.56(15) . . ?
C4 C5 C6 125.11(16) . . ?
N2 C6 C7 119.45(17) . . ?
N2 C6 C5 113.26(14) . . ?
C7 C6 C5 127.27(16) . . ?
C8 C7 C6 118.40(17) . . ?
C7 C8 C9 121.65(17) . . ?
C8 C9 C10 117.62(17) . . ?
N2 C10 C9 120.06(16) . . ?
N2 C10 C11 113.18(14) . . ?
C9 C10 C11 126.74(16) . . ?
N3 C11 C12 121.76(16) . . ?
N3 C11 C10 113.60(15) . . ?
C12 C11 C10 124.63(16) . . ?
C11 C12 C13 118.79(18) . . ?
C14 C13 C12 119.57(19) . . ?
C13 C14 C15 119.27(18) . . ?
N3 C15 C14 121.95(19) . . ?
C17 N4 Cu1 161.47(15) . . ?
C18 N5 Cu1 175.27(15) . 1_655 ?
C17 C16 C18 118.44(15) . . ?
C17 C16 C19 121.57(14) . . ?
C18 C16 C19 119.86(14) . . ?
N4 C17 C16 177.79(17) . . ?
N5 C18 C16 178.54(19) . . ?
N6 C19 C16 178.92(18) . . ?
C21 C20 C23 120.26(19) . . ?
C21 C20 C22 120.10(18) . . ?
C23 C20 C22 119.62(19) . . ?
N7 C21 C20 179.2(2) . . ?
N8 C22 C20 179.4(3) . . ?
N9 C23 C20 179.5(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 1.9422(13) . ?
Cu1 N4 1.9662(14) . ?
Cu1 N1 2.0258(15) . ?
Cu1 N3 2.0339(15) . ?
Cu1 N5 2.1235(15) 1_455 ?
N1 C1 1.337(2) . ?
N1 C5 1.354(2) . ?
N2 C10 1.337(2) . ?
N2 C6 1.341(2) . ?
N3 C15 1.340(2) . ?
N3 C11 1.361(2) . ?
C1 C2 1.380(3) . ?
C2 C3 1.369(3) . ?
C3 C4 1.374(3) . ?
C4 C5 1.372(3) . ?
C5 C6 1.478(2) . ?
C6 C7 1.389(2) . ?
C7 C8 1.377(3) . ?
C8 C9 1.381(3) . ?
C9 C10 1.393(2) . ?
C10 C11 1.480(2) . ?
C11 C12 1.375(3) . ?
C12 C13 1.384(3) . ?
C13 C14 1.370(3) . ?
C14 C15 1.380(3) . ?
N4 C17 1.144(2) . ?
N5 C18 1.142(2) . ?
N5 Cu1 2.1235(15) 1_655 ?
N6 C19 1.141(2) . ?
C16 C17 1.394(2) . ?
C16 C18 1.397(2) . ?
C16 C19 1.407(2) . ?
C20 C21 1.391(3) . ?
C20 C23 1.407(3) . ?
C20 C22 1.408(3) . ?
C21 N7 1.159(3) . ?
C22 N8 1.147(3) . ?
C23 N9 1.140(3) . ?
