#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/00/7000071.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_7000071
loop_
_publ_author_name
'Burton-Pye, Benjamin P'
'Heath, Sarah L.'
'Faulkner, Stephen'
_publ_section_title
;
 Synthesis and luminescence properties of lanthanide complexes
 incorporating a hydralazine-derived chromophore.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              146
_journal_page_last               149
_journal_paper_doi               10.1039/b413005g
_journal_year                    2005
_chemical_formula_sum            'C10 H7 Cl N4'
_chemical_formula_weight         218.65
_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                113.459(17)
_cell_angle_beta                 92.808(16)
_cell_angle_gamma                99.058(16)
_cell_formula_units_Z            2
_cell_length_a                   4.1556(9)
_cell_length_b                   11.1309(19)
_cell_length_c                   11.269(2)
_cell_measurement_reflns_used    2205
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.15
_cell_measurement_theta_min      2.62
_cell_volume                     468.61(17)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.12 beta (release 06.11.2003 CrysAlis171 VC++)
(compiled Nov  6 2003,09:43:27)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.12 beta (release 06.11.2003 CrysAlis171 VC++)
(compiled Nov  6 2003,09:43:27)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.12 beta (release 06.11.2003 CrysAlis171 VC++)
(compiled Nov  6 2003,09:43:27)
;
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.860
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_device_type  'Oxford Diffraction XCalibur 2'
_diffrn_measurement_method       'phi and omega 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  0.0958
_diffrn_reflns_av_sigmaI/netI    0.1076
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5402
_diffrn_reflns_theta_full        33.34
_diffrn_reflns_theta_max         33.34
_diffrn_reflns_theta_min         3.64
_exptl_absorpt_coefficient_mu    0.374
_exptl_absorpt_correction_T_max  0.9636
_exptl_absorpt_correction_T_min  0.8961
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   'repeated and equivalent reflections'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             224
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.864
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         3129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.864
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0545P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1397
_reflns_number_gt                1768
_reflns_number_total             3129
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b413005g.txt
_cod_data_source_block           data
_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_cell_volume        468.61(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7000071
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
Cl1 Cl 0.50897(13) 0.66732(5) 0.31561(5) 0.04808(18) Uani 1 1 d . . .
N1 N 0.9529(4) 0.67138(14) 0.58343(14) 0.0325(3) Uani 1 1 d . . .
N2 N 0.8065(3) 0.78095(13) 0.63159(13) 0.0262(3) Uani 1 1 d . . .
N3 N 0.5755(4) 0.94037(15) 0.76104(15) 0.0364(3) Uani 1 1 d . . .
N4 N 0.5677(4) 0.94369(15) 0.63958(15) 0.0372(3) Uani 1 1 d . . .
C1 C 0.7457(5) 0.84738(18) 0.97808(18) 0.0384(4) Uani 1 1 d . . .
H1 H 0.6487 0.9222 1.0086 0.046 Uiso 1 1 calc R . .
C2 C 0.8337(5) 0.7913(2) 1.0608(2) 0.0452(5) Uani 1 1 d . . .
H2 H 0.7976 0.8288 1.1477 0.054 Uiso 1 1 calc R . .
C3 C 0.9759(5) 0.6790(2) 1.0154(2) 0.0466(5) Uani 1 1 d . . .
H3 H 1.0329 0.6418 1.0722 0.056 Uiso 1 1 calc R . .
C4 C 1.0337(5) 0.62193(19) 0.8874(2) 0.0405(4) Uani 1 1 d . . .
H4 H 1.1281 0.5464 0.8577 0.049 Uiso 1 1 calc R . .
C5 C 0.9492(4) 0.67851(16) 0.80199(17) 0.0313(4) Uani 1 1 d . . .
C6 C 0.8028(4) 0.79151(16) 0.84888(16) 0.0292(3) Uani 1 1 d . . .
C7 C 1.0143(4) 0.62484(17) 0.66854(17) 0.0350(4) Uani 1 1 d . . .
H7 H 1.1095 0.5495 0.6409 0.042 Uiso 1 1 calc R . .
C8 C 0.7226(4) 0.84175(16) 0.75437(16) 0.0283(3) Uani 1 1 d . . .
C9 C 0.7081(4) 0.84887(16) 0.56345(17) 0.0293(3) Uani 1 1 d . . .
C10 C 0.7614(4) 0.82165(18) 0.42867(17) 0.0352(4) Uani 1 1 d . . .
H10A H 0.9906 0.8175 0.4191 0.042 Uiso 1 1 calc R . .
H10B H 0.7123 0.8942 0.4084 0.042 Uiso 1 1 calc R . .
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
Cl1 0.0585(3) 0.0471(3) 0.0321(3) 0.0106(2) 0.0018(2) 0.0088(2)
N1 0.0413(8) 0.0290(7) 0.0301(7) 0.0115(6) 0.0101(6) 0.0151(6)
N2 0.0311(7) 0.0236(6) 0.0252(7) 0.0105(5) 0.0046(5) 0.0073(5)
N3 0.0472(9) 0.0335(8) 0.0313(8) 0.0129(6) 0.0074(6) 0.0155(7)
N4 0.0469(9) 0.0340(8) 0.0345(8) 0.0157(7) 0.0058(7) 0.0134(7)
C1 0.0494(11) 0.0358(10) 0.0286(9) 0.0115(8) 0.0069(8) 0.0077(8)
C2 0.0586(13) 0.0469(11) 0.0294(9) 0.0182(9) 0.0054(9) 0.0016(9)
C3 0.0610(13) 0.0460(11) 0.0378(11) 0.0267(9) -0.0021(9) 0.0008(9)
C4 0.0510(11) 0.0337(9) 0.0417(11) 0.0214(9) 0.0007(8) 0.0074(8)
C5 0.0362(9) 0.0278(8) 0.0311(8) 0.0143(7) 0.0025(7) 0.0040(6)
C6 0.0315(9) 0.0274(8) 0.0277(8) 0.0113(7) 0.0029(6) 0.0029(6)
C7 0.0439(10) 0.0302(8) 0.0329(9) 0.0129(7) 0.0052(8) 0.0127(7)
C8 0.0320(8) 0.0260(7) 0.0253(8) 0.0088(6) 0.0036(6) 0.0057(6)
C9 0.0312(8) 0.0269(8) 0.0320(8) 0.0144(7) 0.0030(7) 0.0058(6)
C10 0.0402(10) 0.0364(9) 0.0336(9) 0.0180(8) 0.0075(7) 0.0093(7)
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'
Cl Cl 0.1484 0.1585 '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
C7 N1 N2 113.12(13) . . ?
C9 N2 C8 106.13(13) . . ?
C9 N2 N1 126.04(13) . . ?
C8 N2 N1 127.81(13) . . ?
C8 N3 N4 106.69(13) . . ?
C9 N4 N3 108.79(13) . . ?
C2 C1 C6 119.45(17) . . ?
C1 C2 C3 120.45(18) . . ?
C4 C3 C2 120.92(17) . . ?
C3 C4 C5 119.48(18) . . ?
C4 C5 C6 119.08(16) . . ?
C4 C5 C7 121.42(16) . . ?
C6 C5 C7 119.49(15) . . ?
C1 C6 C5 120.62(15) . . ?
C1 C6 C8 124.25(15) . . ?
C5 C6 C8 115.13(15) . . ?
N1 C7 C5 126.10(15) . . ?
N3 C8 N2 109.58(14) . . ?
N3 C8 C6 132.15(15) . . ?
N2 C8 C6 118.28(14) . . ?
N4 C9 N2 108.81(15) . . ?
N4 C9 C10 126.14(14) . . ?
N2 C9 C10 125.02(14) . . ?
C9 C10 Cl1 111.81(12) . . ?
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
Cl1 C10 1.798(2) . ?
N1 C7 1.291(2) . ?
N1 N2 1.3750(18) . ?
N2 C9 1.3629(19) . ?
N2 C8 1.368(2) . ?
N3 C8 1.317(2) . ?
N3 N4 1.383(2) . ?
N4 C9 1.309(2) . ?
C1 C2 1.377(3) . ?
C1 C6 1.387(2) . ?
C2 C3 1.388(3) . ?
C3 C4 1.376(3) . ?
C4 C5 1.402(2) . ?
C5 C6 1.405(2) . ?
C5 C7 1.438(2) . ?
C6 C8 1.434(2) . ?
C9 C10 1.461(2) . ?
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
C7 N1 N2 C9 -178.54(15) . . . . ?
C7 N1 N2 C8 -0.4(2) . . . . ?
C8 N3 N4 C9 -0.1(2) . . . . ?
C6 C1 C2 C3 -0.6(3) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
C3 C4 C5 C7 178.05(19) . . . . ?
C2 C1 C6 C5 0.0(3) . . . . ?
C2 C1 C6 C8 -179.76(18) . . . . ?
C4 C5 C6 C1 0.7(3) . . . . ?
C7 C5 C6 C1 -178.23(17) . . . . ?
C4 C5 C6 C8 -179.52(16) . . . . ?
C7 C5 C6 C8 1.6(2) . . . . ?
N2 N1 C7 C5 -1.2(3) . . . . ?
C4 C5 C7 N1 -178.33(18) . . . . ?
C6 C5 C7 N1 0.6(3) . . . . ?
N4 N3 C8 N2 -0.55(19) . . . . ?
N4 N3 C8 C6 179.48(18) . . . . ?
C9 N2 C8 N3 0.98(19) . . . . ?
N1 N2 C8 N3 -177.49(15) . . . . ?
C9 N2 C8 C6 -179.05(14) . . . . ?
N1 N2 C8 C6 2.5(3) . . . . ?
C1 C6 C8 N3 -3.1(3) . . . . ?
C5 C6 C8 N3 177.09(18) . . . . ?
C1 C6 C8 N2 176.91(16) . . . . ?
C5 C6 C8 N2 -2.9(2) . . . . ?
N3 N4 C9 N2 0.71(19) . . . . ?
N3 N4 C9 C10 -177.54(17) . . . . ?
C8 N2 C9 N4 -1.03(18) . . . . ?
N1 N2 C9 N4 177.48(15) . . . . ?
C8 N2 C9 C10 177.25(17) . . . . ?
N1 N2 C9 C10 -4.2(3) . . . . ?
N4 C9 C10 Cl1 -111.00(18) . . . . ?
N2 C9 C10 Cl1 71.0(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21145399
