#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/93/2009330.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009330
loop_
_publ_author_name
'Breneman, Gary L.'
'Howald, Carl W.'
'Parker, O. Jerry'
_publ_section_title
;
 Dinitrito(1,10-phenanthroline)copper(II)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900158
_journal_paper_doi               10.1107/S0108270199098388
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cu (N O2)2 (C12 H8 N2)]'
_chemical_formula_moiety         'C12 H8 Cu N4 O4'
_chemical_formula_structural     'Cu(C12 H8 N2)(N O2)2'
_chemical_formula_sum            'C12 H8 Cu N4 O4'
_chemical_formula_weight         335.77
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           'Cromer & Mann (1968)'
_cell_angle_alpha                90
_cell_angle_beta                 122.850(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.474(6)
_cell_length_b                   7.3600(10)
_cell_length_c                   18.283(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      24.20
_cell_measurement_theta_min      19.94
_cell_volume                     2540.6(11)
_computing_cell_refinement       'Enraf-Nonius CAD-4 software'
_computing_data_collection       'Enraf-Nonius CAD-4 software'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'SHELXTL/PC (Siemens, 1990)'
_computing_publication_material  'SHELXTL/PC (Siemens, 1990)'
_computing_structure_refinement  'SHELXTL/PC (Siemens, 1990)'
_computing_structure_solution    'SHELXTL/PC (Siemens, 1990)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2501
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        0.4
_diffrn_standards_interval_time  167
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.74
_exptl_absorpt_correction_T_max  .706
_exptl_absorpt_correction_T_min  .444
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'MolEN (Fair, 1990)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.87
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1960
_refine_ls_R_factor_gt           0.034
_refine_ls_shift/su_max          0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F)+0.0006F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.051
_reflns_number_gt                1960
_reflns_number_total             2341
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            qb0139.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'psi scan' changed to
'psi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(F)+0.0006F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F)+0.0006F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2009330
_cod_database_fobs_code          2009330
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y,-z+1/2
x,-y,z+1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu .37340(10) .15530(10) .30260(10) .0490(10)
N1 .34800(10) .1173(3) .39050(10) .0410(10)
N2 .46780(10) .2226(3) .41010(10) .0420(10)
N3 .3982(2) .3409(5) .1986(2) .0690(10)
N4 .26510(10) -.0199(4) .1773(2) .0650(10)
O1 .40730(10) .1785(4) .2222(2) .0690(10)
O2 .27040(10) .1371(4) .1980(2) .0740(10)
O3 .37560(10) .4377(4) .2312(2) .0790(10)
O4 .3152(2) -.1142(4) .2214(2) .089(2)
C1 .28710(10) .0600(4) .3785(2) .0510(10)
C2 .27760(10) .0438(5) .4472(2) .0610(10)
C3 .3304(2) .0894(5) .5294(2) .063(2)
C4 .3953(2) .1498(4) .5447(2) .0510(10)
C5 .4554(2) .1975(5) .6282(2) .0660(10)
C6 .5165(2) .2507(5) .6384(2) .0620(10)
C7 .52420(10) .2631(4) .5656(2) .0470(10)
C8 .58640(10) .3189(4) .5709(2) .0550(10)
C9 .5873(2) .3241(4) .4972(2) .0570(10)
C10 .52750(10) .2753(4) .4172(2) .0530(10)
C11 .46640(10) .2179(3) .4832(2) .0400(10)
C12 .40150(10) .1601(3) .4726(2) .0400(10)
H(1) .2490 .0280 .3208 .080
H(2) .2330 .0012 .4361 .080
H(3) .3241 .0793 .5771 .080
H(5) .4522 .1893 .6784 .080
H(6) .5559 .2831 .6952 .080
H(8) .6276 .3526 .6259 .080
H(9) .6298 .3620 .5009 .080
H(10) .5286 .2808 .3654 .080
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N1 Cu N2 81.910(10) yes
N1 Cu O1 174.30(10) yes
N2 Cu O1 94.30(10) yes
N1 Cu O2 94.10(10) yes
N2 Cu O2 168.10(10) yes
O1 Cu O2 90.40(10) yes
N1 Cu O3 129.80(10) yes
N2 Cu O3 89.80(10) yes
O1 Cu O3 54.10(10) yes
O2 Cu O3 84.20(10) yes
N1 Cu O4 94.90(10) yes
N2 Cu O4 137.50(10) yes
O1 Cu O4 85.00(10) yes
O2 Cu O4 53.80(10) yes
O3 Cu O4 122.00(10) yes
Cu N1 C1 129.0(2) no
Cu N1 C12 112.9(2) no
C1 N1 C12 118.2(3) no
Cu N2 C10 129.5(2) no
Cu N2 C11 112.3(2) no
C10 N2 C11 118.2(2) no
O1 N3 O3 115.4(4) yes
O2 N4 O4 116.8(2) yes
Cu O1 N3 106.2(3) no
Cu O2 N4 103.0(2) no
Cu O3 N3 84.2(2) no
Cu O4 N4 86.3(2) no
N1 C1 C2 121.8(2) no
C1 C2 C3 120.5(3) no
C2 C3 C4 119.4(4) no
C3 C4 C5 124.8(4) no
C3 C4 C12 116.9(2) no
C5 C4 C12 118.3(3) no
C4 C5 C6 121.6(4) no
C5 C6 C7 121.2(2) no
C6 C7 C8 124.7(2) no
C6 C7 C11 118.6(3) no
C8 C7 C11 116.8(3) no
C7 C8 C9 119.3(2) no
C8 C9 C10 120.5(3) no
N2 C10 C9 121.6(3) no
N2 C11 C7 123.7(3) no
N2 C11 C12 116.3(2) no
C7 C11 C12 120.0(3) no
N1 C12 C4 123.2(3) no
N1 C12 C11 116.5(3) no
C4 C12 C11 120.3(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu N1 1.995(3) yes
Cu N2 2.021(2) yes
Cu O1 1.999(3) yes
Cu O2 2.056(2) yes
Cu O3 2.470(3) yes
Cu O4 2.396(3) yes
N1 C1 1.331(4) no
N1 C12 1.356(3) no
N2 C10 1.333(4) no
N2 C11 1.354(4) no
N3 O1 1.250(4) yes
N3 O3 1.204(5) yes
N4 O2 1.202(4) yes
N4 O4 1.190(4) yes
C1 C2 1.389(5) no
C2 C3 1.358(4) no
C3 C4 1.400(5) no
C4 C5 1.428(3) no
C4 C12 1.401(5) no
C5 C6 1.342(6) no
C6 C7 1.434(5) no
C7 C8 1.409(5) no
C7 C11 1.395(3) no
C8 C9 1.360(6) no
C9 C10 1.394(3) no
C11 C12 1.429(4) no
