#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:09:19 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179525 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/22/4342210.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_4342210
loop_
_publ_author_name
'Klaus, Danielle R.'
'Keene, Matthew'
'Silchenko, Svitlana'
'Berezin, Mikhail'
'Gerasimchuk, Nikolay'
_publ_section_title
;
 1D Polymeric Platinum Cyanoximate: A Strategy toward Luminescence in the
 Near-Infrared Region beyond 1000 nm.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1890
_journal_page_last               1900
_journal_paper_doi               10.1021/ic502805h
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C7 H11 N3 O2'
_chemical_formula_sum            'C7 H11 N3 O2'
_chemical_formula_weight         169.19
_chemical_name_common            'H(DECO), diethylamide-cyanoxime'
_chemical_name_systematic
; 
 N,N'-diethylamono-2-oximino-cyanacetamide 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.060(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5424(10)
_cell_length_b                   7.9608(10)
_cell_length_c                   13.2705(16)
_cell_measurement_reflns_used    1985
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.20
_cell_measurement_theta_min      2.41
_cell_volume                     891.19(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_diffrn_measurement_method       '4 omega full-sphere 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  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9987
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         2123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0404
_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)+(0.0416P)²+0.2070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.1011
_reflns_number_gt                1581
_reflns_number_total             2123
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502805h_si_003.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4342210--4342214.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4342210
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
C1 C 0.47032(16) 0.37600(16) 0.78025(10) 0.0189(3) Uani 1 1 d .
C2 C 0.31299(17) 0.44315(17) 0.74893(10) 0.0205(3) Uani 1 1 d .
C3 C 0.56449(16) 0.33762(16) 0.69644(10) 0.0191(3) Uani 1 1 d .
C4 C 0.79221(17) 0.50403(18) 0.78350(10) 0.0247(3) Uani 1 1 d .
H4A H 0.7106 0.5638 0.8151 0.030 Uiso 1 1 calc R
H4B H 0.8533 0.5892 0.7516 0.030 Uiso 1 1 calc R
C5 C 0.90323(19) 0.4126(2) 0.86616(11) 0.0337(4) Uani 1 1 d .
H5A H 0.8413 0.3406 0.9050 0.051 Uiso 1 1 calc R
H5B H 0.9627 0.4948 0.9121 0.051 Uiso 1 1 calc R
H5C H 0.9773 0.3436 0.8347 0.051 Uiso 1 1 calc R
C6 C 0.80379(17) 0.34386(18) 0.62212(10) 0.0233(3) Uani 1 1 d .
H6A H 0.7671 0.2331 0.5939 0.028 Uiso 1 1 calc R
H6B H 0.9175 0.3338 0.6512 0.028 Uiso 1 1 calc R
C7 C 0.78429(19) 0.4727(2) 0.53723(11) 0.0319(4) Uani 1 1 d .
H7A H 0.6728 0.4777 0.5055 0.048 Uiso 1 1 calc R
H7B H 0.8497 0.4407 0.4859 0.048 Uiso 1 1 calc R
H7C H 0.8178 0.5832 0.5653 0.048 Uiso 1 1 calc R
N1 N 0.52113(14) 0.32909(15) 0.87220(8) 0.0225(3) Uani 1 1 d .
N2 N 0.18901(15) 0.49757(17) 0.72350(9) 0.0291(3) Uani 1 1 d .
N3 N 0.71314(13) 0.39054(14) 0.70370(8) 0.0199(3) Uani 1 1 d .
O1 O 0.40970(11) 0.35491(13) 0.93459(7) 0.0256(3) Uani 1 1 d .
H1 H 0.4456 0.3221 0.9939 0.038 Uiso 1 1 calc R
O2 O 0.49369(11) 0.25474(12) 0.62412(7) 0.0250(2) Uani 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0221(7) 0.0183(6) 0.0163(6) -0.0007(5) 0.0028(5) -0.0024(5)
C2 0.0247(7) 0.0232(7) 0.0144(6) -0.0004(5) 0.0057(5) -0.0038(5)
C3 0.0234(7) 0.0192(6) 0.0146(6) 0.0014(5) 0.0027(5) 0.0021(5)
C4 0.0257(7) 0.0272(7) 0.0216(7) -0.0047(6) 0.0048(6) -0.0070(6)
C5 0.0304(8) 0.0478(10) 0.0215(7) 0.0002(7) -0.0002(6) -0.0091(7)
C6 0.0229(7) 0.0279(7) 0.0202(7) -0.0015(6) 0.0066(6) 0.0022(6)
C7 0.0408(9) 0.0333(9) 0.0238(8) 0.0022(6) 0.0123(7) 0.0002(7)
N1 0.0254(6) 0.0258(6) 0.0174(6) -0.0008(5) 0.0073(5) -0.0007(5)
N2 0.0256(7) 0.0371(7) 0.0249(6) 0.0020(5) 0.0046(5) 0.0001(6)
N3 0.0226(6) 0.0219(6) 0.0158(5) -0.0009(4) 0.0045(5) -0.0001(5)
O1 0.0276(5) 0.0351(6) 0.0153(5) 0.0028(4) 0.0073(4) 0.0017(4)
O2 0.0263(5) 0.0320(6) 0.0164(5) -0.0049(4) 0.0027(4) -0.0032(4)
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N1 C1 C2 122.72(12)
N1 C1 C3 120.24(12)
C2 C1 C3 116.37(11)
N2 C2 C1 179.28(16)
O2 C3 N3 124.71(12)
O2 C3 C1 115.34(12)
N3 C3 C1 119.95(12)
N3 C4 C5 112.91(12)
N3 C4 H4A 109.0
C5 C4 H4A 109.0
N3 C4 H4B 109.0
C5 C4 H4B 109.0
H4A C4 H4B 107.8
C4 C5 H5A 109.5
C4 C5 H5B 109.5
H5A C5 H5B 109.5
C4 C5 H5C 109.5
H5A C5 H5C 109.5
H5B C5 H5C 109.5
N3 C6 C7 111.52(12)
N3 C6 H6A 109.3
C7 C6 H6A 109.3
N3 C6 H6B 109.3
C7 C6 H6B 109.3
H6A C6 H6B 108.0
C6 C7 H7A 109.5
C6 C7 H7B 109.5
H7A C7 H7B 109.5
C6 C7 H7C 109.5
H7A C7 H7C 109.5
H7B C7 H7C 109.5
C1 N1 O1 111.53(11)
C3 N3 C4 124.91(11)
C3 N3 C6 118.29(11)
C4 N3 C6 116.63(11)
N1 O1 H1 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 N1 1.2844(17)
C1 C2 1.4453(19)
C1 C3 1.5031(18)
C2 N2 1.1449(18)
C3 O2 1.2407(15)
C3 N3 1.3269(17)
C4 N3 1.4726(17)
C4 C5 1.518(2)
C4 H4A 0.9900
C4 H4B 0.9900
C5 H5A 0.9800
C5 H5B 0.9800
C5 H5C 0.9800
C6 N3 1.4743(17)
C6 C7 1.513(2)
C6 H6A 0.9900
C6 H6B 0.9900
C7 H7A 0.9800
C7 H7B 0.9800
C7 H7C 0.9800
N1 O1 1.3719(14)
O1 H1 0.8400
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O2 0.84 1.82 2.6523(13) 171.8 4_566
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
N1 C1 C3 O2 122.13(14)
C2 C1 C3 O2 -48.76(16)
N1 C1 C3 N3 -57.28(18)
C2 C1 C3 N3 131.82(13)
C2 C1 N1 O1 -1.43(18)
C3 C1 N1 O1 -171.73(11)
O2 C3 N3 C4 173.03(12)
C1 C3 N3 C4 -7.61(19)
O2 C3 N3 C6 -2.1(2)
C1 C3 N3 C6 177.31(11)
C5 C4 N3 C3 102.19(16)
C5 C4 N3 C6 -82.66(15)
C7 C6 N3 C3 89.68(15)
C7 C6 N3 C4 -85.81(15)
