#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/19/8101995.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_8101995
loop_
_publ_author_name
'Yu, L.'
'Ma, P.-T.'
'Li, J.'
'Wang, J.-P.'
_publ_section_title
;
Refinement of the crystal structure of bis(2-hydroxy-1,10-phenanthroline)
dicopper(I), Cu₂(C₁₂H₇N₂O)₂
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              319
_journal_page_last               320
_journal_volume                  221
_journal_year                    2006
_chemical_formula_structural     Cu2(C12H7N2O)2
_chemical_formula_sum            'C24 H14 Cu2 N4 O2'
_chemical_formula_weight         517.47
_chemical_name_systematic
' bis(2-hydroxy-1,10-phenanthroline)dicopper(I)'
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.3160(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.7747(4)
_cell_length_b                   12.6876(11)
_cell_length_c                   15.4457(14)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     931.67(14)
_computing_cell_refinement       Raxis
_computing_data_collection       Raxis
_computing_data_reduction        Raxis
_computing_molecular_graphics    Texsan
_computing_publication_material  Texsan
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS IP'
_diffrn_measurement_method       phi
_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  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4856
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.316
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6806
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1735
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0228
_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)+(0.0333P)²+0.2924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0619
_reflns_number_gt                1550
_reflns_number_total             1735
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1808.cff
_cod_data_source_block           njy1
_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.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P12(1)/n1
_cod_database_code               8101995
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.20741(6) 0.931947(19) 0.012825(15) 0.03836(12) Uani 1 4 e d . . .
O1 O -0.2960(3) 1.00123(11) -0.12191(9) 0.0446(4) Uani 1 4 e d . . .
N1 N 0.4737(3) 0.79178(13) 0.00625(10) 0.0338(4) Uani 1 4 e d . . .
N2 N 0.0403(3) 0.87412(12) -0.09667(10) 0.0304(4) Uani 1 4 e d . . .
C1 C 0.6872(4) 0.75272(18) 0.05722(13) 0.0381(5) Uani 1 4 e d . . .
H1 H 0.753(5) 0.7971(17) 0.1050(15) 0.042(6) Uiso 1 4 e d . . .
C2 C 0.8158(5) 0.65727(18) 0.04086(14) 0.0428(5) Uani 1 4 e d . . .
H2 H 0.973(5) 0.6307(16) 0.0802(14) 0.037(6) Uiso 1 4 e d . . .
C3 C 0.7219(5) 0.60097(18) -0.03152(15) 0.0411(5) Uani 1 4 e d . . .
H3 H 0.796(5) 0.5417(19) -0.0444(17) 0.049(7) Uiso 1 4 e d . . .
C4 C 0.4995(4) 0.63961(15) -0.08851(13) 0.0332(4) Uani 1 4 e d . . .
C5 C 0.3816(4) 0.73685(14) -0.06630(12) 0.0288(4) Uani 1 4 e d . . .
C6 C 0.3907(5) 0.58687(17) -0.16567(14) 0.0393(5) Uani 1 4 e d . . .
H6 H 0.466(5) 0.522(2) -0.1779(15) 0.050(7) Uiso 1 4 e d . . .
C7 C 0.1758(5) 0.62850(16) -0.21786(14) 0.0364(5) Uani 1 4 e d . . .
H7 H 0.107(5) 0.5964(18) -0.2648(16) 0.044(6) Uiso 1 4 e d . . .
C8 C 0.0533(4) 0.72714(15) -0.19749(12) 0.0304(4) Uani 1 4 e d . . .
C9 C 0.1516(4) 0.78114(14) -0.12219(12) 0.0285(4) Uani 1 4 e d . . .
C10 C -0.1755(4) 0.77350(16) -0.24918(13) 0.0340(4) Uani 1 4 e d . . .
H10 H -0.243(5) 0.7386(16) -0.2968(14) 0.035(6) Uiso 1 4 e d . . .
C11 C -0.2870(5) 0.86515(16) -0.22460(13) 0.0358(5) Uani 1 4 e d . . .
H11 H -0.446(5) 0.8959(18) -0.2548(15) 0.043(6) Uiso 1 4 e d . . .
C12 C -0.1801(4) 0.91655(15) -0.14547(13) 0.0340(4) Uani 1 4 e 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'
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
O1 Cu1 N2 168.41(7) 3_575 . ?
O1 Cu1 N1 108.69(6) 3_575 . ?
N2 Cu1 N1 81.19(6) . . ?
O1 Cu1 Cu1 86.75(4) 3_575 3_575 ?
N2 Cu1 Cu1 82.78(5) . 3_575 ?
N1 Cu1 Cu1 163.11(5) . 3_575 ?
C12 O1 Cu1 124.17(13) . 3_575 ?
C1 N1 C5 118.09(17) . . ?
C1 N1 Cu1 133.86(14) . . ?
C5 N1 Cu1 108.03(12) . . ?
C12 N2 C9 119.18(16) . . ?
C12 N2 Cu1 124.84(13) . . ?
C9 N2 Cu1 115.92(12) . . ?
N1 C1 C2 123.1(2) . . ?
N1 C1 H1 114.8(13) . . ?
C2 C1 H1 122.1(14) . . ?
C3 C2 C1 119.1(2) . . ?
C3 C2 H2 120.1(12) . . ?
C1 C2 H2 120.8(12) . . ?
C2 C3 C4 120.1(2) . . ?
C2 C3 H3 122.3(17) . . ?
C4 C3 H3 117.5(17) . . ?
C3 C4 C5 116.65(19) . . ?
C3 C4 C6 123.89(19) . . ?
C5 C4 C6 119.45(18) . . ?
N1 C5 C4 122.90(17) . . ?
N1 C5 C9 117.59(16) . . ?
C4 C5 C9 119.51(17) . . ?
C7 C6 C4 120.93(19) . . ?
C7 C6 H6 120.9(15) . . ?
C4 C6 H6 118.2(15) . . ?
C6 C7 C8 120.9(2) . . ?
C6 C7 H7 121.5(16) . . ?
C8 C7 H7 117.5(16) . . ?
C9 C8 C10 116.61(17) . . ?
C9 C8 C7 120.11(18) . . ?
C10 C8 C7 123.25(18) . . ?
N2 C9 C8 123.73(17) . . ?
N2 C9 C5 117.21(16) . . ?
C8 C9 C5 119.05(16) . . ?
C11 C10 C8 120.16(19) . . ?
C11 C10 H10 122.4(14) . . ?
C8 C10 H10 117.4(14) . . ?
C10 C11 C12 120.84(19) . . ?
C10 C11 H11 122.7(14) . . ?
C12 C11 H11 116.2(14) . . ?
O1 C12 N2 120.87(18) . . ?
O1 C12 C11 119.67(18) . . ?
N2 C12 C11 119.45(18) . . ?
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 O1 1.8986(14) 3_575 ?
Cu1 N2 1.9455(15) . ?
Cu1 N1 2.1941(16) . ?
Cu1 Cu1 2.6299(5) 3_575 ?
O1 C12 1.277(2) . ?
O1 Cu1 1.8986(14) 3_575 ?
N1 C1 1.325(3) . ?
N1 C5 1.358(2) . ?
N2 C12 1.349(3) . ?
N2 C9 1.367(2) . ?
C1 C2 1.391(3) . ?
C1 H1 0.96(2) . ?
C2 C3 1.367(3) . ?
C2 H2 0.98(2) . ?
C3 C4 1.403(3) . ?
C3 H3 0.86(3) . ?
C4 C5 1.412(3) . ?
C4 C6 1.423(3) . ?
C5 C9 1.446(3) . ?
C6 C7 1.352(3) . ?
C6 H6 0.92(2) . ?
C7 C8 1.429(3) . ?
C7 H7 0.87(2) . ?
C8 C9 1.393(3) . ?
C8 C10 1.420(3) . ?
C10 C11 1.348(3) . ?
C10 H10 0.89(2) . ?
C11 C12 1.437(3) . ?
C11 H11 0.94(2) . ?
