#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/77/7007718.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_7007718
loop_
_publ_author_name
'Fritsch, Joseph M.'
'Thoreson, Kristen A.'
'McNeill, Kristopher'
_publ_section_title
;
 Synthesis and structures of acyclic monoanionic tetradentate aza
 beta-diketiminate complexes of magnesium, zinc, and cadmium.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4814
_journal_page_last               4820
_journal_paper_doi               10.1039/b609616f
_journal_year                    2006
_chemical_formula_moiety         'C19 H16 N2 O'
_chemical_formula_sum            'C19 H16 N2 O'
_chemical_formula_weight         288.34
_chemical_name_common            05325fix
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.945(2)
_cell_angle_beta                 91.645(3)
_cell_angle_gamma                98.646(3)
_cell_formula_units_Z            2
_cell_length_a                   6.3158(10)
_cell_length_b                   8.6984(14)
_cell_length_c                   13.841(2)
_cell_measurement_temperature    173(2)
_cell_volume                     734.1(2)
_computing_cell_refinement       'SAINT, BRuker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELxTL, BRuker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Siemens SMART PLatform CCD'
_diffrn_measurement_method       'area detector, omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8522
_diffrn_reflns_theta_full        27.20
_diffrn_reflns_theta_max         27.20
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3229
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0432
_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)+(0.0608P)²+0.2844P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1178
_reflns_number_gt                2623
_reflns_number_total             3229
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b609616f.txt
_cod_data_source_block           05325fix
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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-1
_cod_database_code               7007718
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
N1 N 0.79117(19) 0.53058(14) 0.30586(9) 0.0316(3) Uani 1 1 d . . .
N2 N 0.45930(18) 0.56582(14) 0.19305(9) 0.0294(3) Uani 1 1 d . . .
H2B H 0.5170 0.6329 0.2451 0.035 Uiso 1 1 calc R . .
O1 O -0.12947(17) 0.82423(14) 0.13037(8) 0.0421(3) Uani 1 1 d . . .
C1 C 0.9591(2) 0.51795(19) 0.36071(12) 0.0372(4) Uani 1 1 d . . .
H1A H 0.9958 0.5935 0.4192 0.045 Uiso 1 1 calc R . .
C2 C 1.0861(3) 0.3976(2) 0.33634(13) 0.0409(4) Uani 1 1 d . . .
H2A H 1.2031 0.3944 0.3779 0.049 Uiso 1 1 calc R . .
C3 C 1.0357(3) 0.28588(19) 0.25121(12) 0.0391(4) Uani 1 1 d . . .
H3A H 1.1177 0.2051 0.2342 0.047 Uiso 1 1 calc R . .
C4 C 0.8580(2) 0.29288(16) 0.18859(11) 0.0319(3) Uani 1 1 d . . .
C5 C 0.7408(2) 0.41963(16) 0.21978(10) 0.0280(3) Uani 1 1 d . . .
C6 C 0.7942(3) 0.18286(17) 0.09835(12) 0.0386(4) Uani 1 1 d . . .
H6A H 0.8688 0.0987 0.0775 0.046 Uiso 1 1 calc R . .
C7 C 0.6225(3) 0.20084(18) 0.04196(11) 0.0389(4) Uani 1 1 d . . .
H7A H 0.5813 0.1279 -0.0172 0.047 Uiso 1 1 calc R . .
C8 C 0.5061(2) 0.32696(17) 0.07105(11) 0.0342(3) Uani 1 1 d . . .
H8A H 0.3906 0.3369 0.0308 0.041 Uiso 1 1 calc R . .
C9 C 0.5622(2) 0.43528(16) 0.15851(10) 0.0276(3) Uani 1 1 d . . .
C10 C 0.2779(2) 0.59597(17) 0.15215(10) 0.0282(3) Uani 1 1 d . . .
H10A H 0.2130 0.5197 0.0980 0.034 Uiso 1 1 calc R . .
C11 C 0.1790(2) 0.72485(16) 0.18075(10) 0.0273(3) Uani 1 1 d . . .
C12 C -0.0158(2) 0.72177(18) 0.12235(11) 0.0332(3) Uani 1 1 d . . .
H12A H -0.0591 0.6310 0.0730 0.040 Uiso 1 1 calc R . .
C13 C 0.2618(2) 0.86235(16) 0.26230(10) 0.0264(3) Uani 1 1 d . . .
C14 C 0.4759(2) 0.93630(17) 0.26868(10) 0.0308(3) Uani 1 1 d . . .
H14A H 0.5672 0.8995 0.2208 0.037 Uiso 1 1 calc R . .
C15 C 0.5532(2) 1.06375(17) 0.34551(11) 0.0323(3) Uani 1 1 d . . .
H15A H 0.6964 1.1104 0.3485 0.039 Uiso 1 1 calc R . .
C16 C 0.4219(2) 1.12361(16) 0.41826(10) 0.0294(3) Uani 1 1 d . . .
C17 C 0.2083(2) 1.05133(16) 0.41099(10) 0.0296(3) Uani 1 1 d . . .
H17A H 0.1169 1.0898 0.4584 0.036 Uiso 1 1 calc R . .
C18 C 0.1286(2) 0.92334(16) 0.33470(10) 0.0285(3) Uani 1 1 d . . .
H18A H -0.0149 0.8776 0.3316 0.034 Uiso 1 1 calc R . .
C19 C 0.5097(3) 1.26113(18) 0.50178(11) 0.0382(4) Uani 1 1 d . . .
H19A H 0.5916 1.3438 0.4756 0.057 Uiso 1 1 calc R . .
H19B H 0.6003 1.2257 0.5467 0.057 Uiso 1 1 calc R . .
H19C H 0.3932 1.3016 0.5362 0.057 Uiso 1 1 calc R . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C5 117.11(13) . . ?
C10 N2 C9 125.91(12) . . ?
C10 N2 H2B 117.0 . . ?
C9 N2 H2B 117.0 . . ?
N1 C1 C2 124.15(14) . . ?
N1 C1 H1A 117.9 . . ?
C2 C1 H1A 117.9 . . ?
C3 C2 C1 119.03(14) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C2 C3 C4 119.75(14) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C6 C4 C3 123.80(13) . . ?
C6 C4 C5 119.44(13) . . ?
C3 C4 C5 116.75(14) . . ?
N1 C5 C4 123.20(13) . . ?
N1 C5 C9 117.38(12) . . ?
C4 C5 C9 119.42(13) . . ?
C7 C6 C4 119.62(13) . . ?
C7 C6 H6A 120.2 . . ?
C4 C6 H6A 120.2 . . ?
C6 C7 C8 121.74(14) . . ?
C6 C7 H7A 119.1 . . ?
C8 C7 H7A 119.1 . . ?
C9 C8 C7 120.29(14) . . ?
C9 C8 H8A 119.9 . . ?
C7 C8 H8A 119.9 . . ?
C8 C9 N2 124.62(13) . . ?
C8 C9 C5 119.48(13) . . ?
N2 C9 C5 115.88(12) . . ?
N2 C10 C11 127.57(13) . . ?
N2 C10 H10A 116.2 . . ?
C11 C10 H10A 116.2 . . ?
C10 C11 C12 114.44(12) . . ?
C10 C11 C13 124.47(12) . . ?
C12 C11 C13 121.06(12) . . ?
O1 C12 C11 127.42(14) . . ?
O1 C12 H12A 116.3 . . ?
C11 C12 H12A 116.3 . . ?
C18 C13 C14 117.84(12) . . ?
C18 C13 C11 121.26(12) . . ?
C14 C13 C11 120.90(12) . . ?
C15 C14 C13 120.74(13) . . ?
C15 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
C14 C15 C16 121.59(13) . . ?
C14 C15 H15A 119.2 . . ?
C16 C15 H15A 119.2 . . ?
C15 C16 C17 117.57(13) . . ?
C15 C16 C19 120.76(13) . . ?
C17 C16 C19 121.67(13) . . ?
C18 C17 C16 121.53(13) . . ?
C18 C17 H17A 119.2 . . ?
C16 C17 H17A 119.2 . . ?
C17 C18 C13 120.72(13) . . ?
C17 C18 H18A 119.6 . . ?
C13 C18 H18A 119.6 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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
N1 C1 1.3175(18) . ?
N1 C5 1.3647(18) . ?
N2 C10 1.3475(17) . ?
N2 C9 1.3983(17) . ?
N2 H2B 0.8600 . ?
O1 C12 1.2155(18) . ?
C1 C2 1.406(2) . ?
C1 H1A 0.9300 . ?
C2 C3 1.358(2) . ?
C2 H2A 0.9300 . ?
C3 C4 1.414(2) . ?
C3 H3A 0.9300 . ?
C4 C6 1.414(2) . ?
C4 C5 1.4200(19) . ?
C5 C9 1.4315(19) . ?
C6 C7 1.365(2) . ?
C6 H6A 0.9300 . ?
C7 C8 1.408(2) . ?
C7 H7A 0.9300 . ?
C8 C9 1.372(2) . ?
C8 H8A 0.9300 . ?
C10 C11 1.3584(19) . ?
C10 H10A 0.9300 . ?
C11 C12 1.4466(19) . ?
C11 C13 1.4823(19) . ?
C12 H12A 0.9300 . ?
C13 C18 1.3983(18) . ?
C13 C14 1.3992(19) . ?
C14 C15 1.385(2) . ?
C14 H14A 0.9300 . ?
C15 C16 1.391(2) . ?
C15 H15A 0.9300 . ?
C16 C17 1.391(2) . ?
C16 C19 1.505(2) . ?
C17 C18 1.3864(19) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -0.6(2) . . . . ?
N1 C1 C2 C3 0.0(2) . . . . ?
C1 C2 C3 C4 0.3(2) . . . . ?
C2 C3 C4 C6 179.53(14) . . . . ?
C2 C3 C4 C5 0.0(2) . . . . ?
C1 N1 C5 C4 0.9(2) . . . . ?
C1 N1 C5 C9 -178.30(13) . . . . ?
C6 C4 C5 N1 179.82(13) . . . . ?
C3 C4 C5 N1 -0.6(2) . . . . ?
C6 C4 C5 C9 -1.00(19) . . . . ?
C3 C4 C5 C9 178.60(12) . . . . ?
C3 C4 C6 C7 -178.88(14) . . . . ?
C5 C4 C6 C7 0.7(2) . . . . ?
C4 C6 C7 C8 0.1(2) . . . . ?
C6 C7 C8 C9 -0.7(2) . . . . ?
C7 C8 C9 N2 178.87(13) . . . . ?
C7 C8 C9 C5 0.3(2) . . . . ?
C10 N2 C9 C8 7.5(2) . . . . ?
C10 N2 C9 C5 -173.90(13) . . . . ?
N1 C5 C9 C8 179.72(13) . . . . ?
C4 C5 C9 C8 0.5(2) . . . . ?
N1 C5 C9 N2 1.06(18) . . . . ?
C4 C5 C9 N2 -178.17(12) . . . . ?
C9 N2 C10 C11 -176.68(13) . . . . ?
N2 C10 C11 C12 -179.28(13) . . . . ?
N2 C10 C11 C13 2.7(2) . . . . ?
C10 C11 C12 O1 -177.22(14) . . . . ?
C13 C11 C12 O1 0.8(2) . . . . ?
C10 C11 C13 C18 -132.39(15) . . . . ?
C12 C11 C13 C18 49.74(18) . . . . ?
C10 C11 C13 C14 48.24(19) . . . . ?
C12 C11 C13 C14 -129.63(14) . . . . ?
C18 C13 C14 C15 1.2(2) . . . . ?
C11 C13 C14 C15 -179.37(12) . . . . ?
C13 C14 C15 C16 -0.5(2) . . . . ?
C14 C15 C16 C17 -0.4(2) . . . . ?
C14 C15 C16 C19 179.33(13) . . . . ?
C15 C16 C17 C18 0.6(2) . . . . ?
C19 C16 C17 C18 -179.14(12) . . . . ?
C16 C17 C18 C13 0.1(2) . . . . ?
C14 C13 C18 C17 -1.04(19) . . . . ?
C11 C13 C18 C17 179.57(12) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21175301
