#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/29/7012936.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_7012936
loop_
_publ_author_name
'Barnett, Sarah A.'
'Blake, Alexander J.'
'Champness, Neil R.'
'Wilson, Claire'
_publ_section_title
;
 The r�le of 4,7-phenanthroline in coordination polymer
 construction
;
_journal_issue                   12
_journal_name_full               'Dalton Transactions'
_journal_page_first              2387
_journal_paper_doi               10.1039/b302807k
_journal_year                    2003
_chemical_formula_moiety         Cu0.5(NO3)(C12H8N2)
_chemical_formula_sum            'C12 H8 Cu0.5 N3 O3'
_chemical_formula_weight         273.98
_chemical_name_common            '[Cu(NO3)2(4,7-phen)2]'
_chemical_name_systematic
; 
Copper(II) nitrate bis-(4,7-phenanthroline)
;
_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   'difference Fourier synthesis'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.596(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6182(6)
_cell_length_b                   24.671(2)
_cell_length_c                   7.1845(6)
_cell_measurement_reflns_used    2426
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      3.1
_cell_volume                     1118.18(17)
_computing_cell_refinement       'Bruker SAINT version 6.02a (Bruker, 2000)'
_computing_data_collection       'Bruker SMART version 5.054 (Bruker, 1998)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXL-97; PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       omega
_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  0.025
_diffrn_reflns_av_sigmaI/netI    0.040
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5970
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.65
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.034
_exptl_absorpt_correction_T_max  0.819
_exptl_absorpt_correction_T_min  0.616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1996)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             558
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.44
_refine_diff_density_rms         0.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w==1/[σ²(Fo²)+(0.053P)²] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0958
_reflns_number_gt                1997
_reflns_number_total             2662
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b302807k.txt
_cod_data_source_block           8(CUPHEN)
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w==1/[\s^2^(Fo^2^)+(0.053P)^2^] where P==(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.053P)^2^] where P==(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

'_atom_sites_solution_hydrogens' value 'geometrically placed' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        1118.2(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7012936
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 0.0000 0.5000 0.0000 0.01699(12) Uani 1 2 d S . .
N10 N -0.1020(4) 0.53779(8) 0.2986(3) 0.0290(5) Uani 1 1 d . . .
C1 C 0.4465(4) 0.35682(9) 0.3267(3) 0.0248(5) Uani 1 1 d . . .
H1A H 0.5437 0.3288 0.3840 0.030 Uiso 1 1 calc R . .
C2 C 0.5131(4) 0.40950(9) 0.3401(3) 0.0257(5) Uani 1 1 d . . .
H2A H 0.6554 0.4186 0.4098 0.031 Uiso 1 1 calc R . .
C3 C 0.3680(4) 0.44993(9) 0.2493(3) 0.0217(5) Uani 1 1 d . . .
H3A H 0.4162 0.4863 0.2551 0.026 Uiso 1 1 calc R A .
N4 N 0.1667(3) 0.43953(7) 0.1558(3) 0.0181(4) Uani 1 1 d . . .
C5 C -0.1261(4) 0.37709(9) 0.0631(3) 0.0239(5) Uani 1 1 d . . .
H5A H -0.2200 0.4065 0.0158 0.029 Uiso 1 1 calc R . .
C6 C -0.2032(4) 0.32584(9) 0.0482(4) 0.0269(5) Uani 1 1 d . . .
H6A H -0.3514 0.3200 -0.0055 0.032 Uiso 1 1 calc R . .
N7 N -0.1541(3) 0.22991(8) 0.0788(3) 0.0297(5) Uani 1 1 d . . .
C8 C -0.0248(4) 0.18799(9) 0.1326(4) 0.0320(6) Uani 1 1 d . . .
H8A H -0.0843 0.1527 0.1103 0.038 Uiso 1 1 calc R . .
C9 C 0.1926(4) 0.19247(9) 0.2198(4) 0.0311(6) Uani 1 1 d . . .
H9A H 0.2780 0.1609 0.2539 0.037 Uiso 1 1 calc R . .
C10 C 0.2830(4) 0.24299(9) 0.2562(3) 0.0276(5) Uani 1 1 d . . .
H10A H 0.4310 0.2469 0.3174 0.033 Uiso 1 1 calc R . .
C11 C 0.1528(4) 0.28876(8) 0.2016(3) 0.0209(5) Uani 1 1 d . . .
C12 C 0.2339(3) 0.34422(8) 0.2279(3) 0.0195(5) Uani 1 1 d . . .
C13 C 0.0943(3) 0.38719(8) 0.1488(3) 0.0180(4) Uani 1 1 d . . .
C14 C -0.0653(4) 0.28055(8) 0.1121(3) 0.0232(5) Uani 1 1 d . . .
O1 O -0.2366(5) 0.50784(11) 0.2074(5) 0.0282(7) Uiso 0.67 1 d P A 1
O2 O 0.0686(4) 0.54599(11) 0.2365(4) 0.0204(7) Uiso 0.67 1 d P A 1
O3 O -0.0964(5) 0.56221(11) 0.4520(4) 0.0323(6) Uiso 0.67 1 d P A 1
O1' O -0.2111(9) 0.5000(2) 0.1560(9) 0.0248(12) Uiso 0.33 1 d P A 2
O2' O 0.0554(10) 0.5527(2) 0.2882(10) 0.0300(16) Uiso 0.33 1 d P A 2
O3' O -0.2099(11) 0.5503(2) 0.4061(9) 0.0447(15) Uiso 0.33 1 d P A 2
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
O2 Cu1 O2 180.00(12) . 3_565 ?
O2 Cu1 N4 89.85(9) . 3_565 y
O2 Cu1 N4 90.15(9) 3_565 3_565 ?
O2 Cu1 N4 90.15(9) . . y
O2 Cu1 N4 89.85(9) 3_565 . ?
N4 Cu1 N4 180.00(6) 3_565 . ?
O2 Cu1 O1' 62.96(18) . . y
O2 Cu1 O1' 117.04(18) 3_565 . ?
N4 Cu1 O1' 87.36(16) 3_565 . ?
N4 Cu1 O1' 92.64(16) . . y
O2 Cu1 O1' 117.04(18) . 3_565 y
O2 Cu1 O1' 62.96(18) 3_565 3_565 ?
N4 Cu1 O1' 92.64(16) 3_565 3_565 ?
N4 Cu1 O1' 87.36(16) . 3_565 y
O1' Cu1 O1' 180.000(1) . 3_565 ?
O2 Cu1 O2' 4.8(2) . . ?
O2 Cu1 O2' 175.2(2) 3_565 . ?
N4 Cu1 O2' 89.60(16) 3_565 . ?
N4 Cu1 O2' 90.40(16) . . ?
O1' Cu1 O2' 58.1(2) . . ?
O1' Cu1 O2' 121.9(2) 3_565 . ?
O2 Cu1 O2' 175.2(2) . 3_565 ?
O2 Cu1 O2' 4.8(2) 3_565 3_565 ?
N4 Cu1 O2' 90.40(16) 3_565 3_565 ?
N4 Cu1 O2' 89.60(16) . 3_565 ?
O1' Cu1 O2' 121.9(2) . 3_565 ?
O1' Cu1 O2' 58.1(2) 3_565 3_565 ?
O2' Cu1 O2' 180.0(2) . 3_565 ?
O2' N10 O1 135.9(4) . . ?
O2' N10 O3' 132.7(5) . . ?
O1 N10 O3' 91.2(4) . . ?
O2' N10 O3 96.9(4) . . ?
O1 N10 O3 127.1(3) . . ?
O3' N10 O3 36.6(3) . . ?
O2' N10 O2 17.7(3) . . ?
O1 N10 O2 118.3(2) . . ?
O3' N10 O2 150.1(4) . . ?
O3 N10 O2 114.6(3) . . ?
O2' N10 O1' 116.6(4) . . ?
O1 N10 O1' 19.4(3) . . ?
O3' N10 O1' 110.6(4) . . ?
O3 N10 O1' 146.3(4) . . ?
O2 N10 O1' 98.9(3) . . ?
C2 C1 C12 119.9(2) . . ?
C1 C2 C3 118.9(2) . . ?
N4 C3 C2 122.8(2) . . ?
C3 N4 C13 119.18(18) . . ?
C3 N4 Cu1 116.27(14) . . ?
C13 N4 Cu1 123.87(15) . . ?
C6 C5 C13 120.6(2) . . ?
C5 C6 C14 121.0(2) . . ?
C8 N7 C14 117.1(2) . . ?
N7 C8 C9 124.0(2) . . ?
C10 C9 C8 119.4(2) . . ?
C9 C10 C11 118.9(2) . . ?
C10 C11 C14 118.1(2) . . ?
C10 C11 C12 123.2(2) . . ?
C14 C11 C12 118.71(19) . . ?
C1 C12 C13 118.14(19) . . ?
C1 C12 C11 123.0(2) . . ?
C13 C12 C11 118.8(2) . . ?
N4 C13 C12 121.0(2) . . ?
N4 C13 C5 118.76(19) . . ?
C12 C13 C5 120.28(19) . . ?
N7 C14 C11 122.5(2) . . ?
N7 C14 C6 117.3(2) . . ?
C11 C14 C6 120.15(19) . . ?
N10 O2 Cu1 101.55(18) . . ?
N10 O1' Cu1 96.5(3) . . ?
N10 O2' Cu1 88.7(4) . . ?
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 O2 1.979(3) . y
Cu1 O2 1.979(3) 3_565 ?
Cu1 N4 1.9873(17) 3_565 ?
Cu1 N4 1.9873(17) . y
Cu1 O1' 2.038(6) . y
Cu1 O1' 2.038(6) 3_565 ?
Cu1 O2' 2.377(7) . ?
Cu1 O2' 2.377(7) 3_565 ?
N10 O2' 1.128(7) . ?
N10 O1 1.190(3) . ?
N10 O3' 1.239(6) . ?
N10 O3 1.247(3) . ?
N10 O2 1.348(4) . ?
N10 O1' 1.412(6) . ?
C1 C2 1.366(3) . ?
C1 C12 1.406(3) . ?
C2 C3 1.401(3) . ?
C3 N4 1.323(3) . ?
N4 C13 1.373(3) . ?
C5 C6 1.356(3) . ?
C5 C13 1.423(3) . ?
C6 C14 1.428(3) . ?
N7 C8 1.323(3) . ?
N7 C14 1.371(3) . ?
C8 C9 1.389(4) . ?
C9 C10 1.373(3) . ?
C10 C11 1.402(3) . ?
C11 C14 1.406(3) . ?
C11 C12 1.461(3) . ?
C12 C13 1.408(3) . ?
