#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/02/2210298.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_2210298
loop_
_publ_author_name
'Han, Zheng-Bo'
_publ_section_title
Di-μ-chloro-bis[chloro(dipyridophenazine-κ²N,N')copper(II)]
_journal_coeditor_code           HY2016
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2059
_journal_page_last               m2060
_journal_paper_doi               10.1107/S1600536806029321
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu2 Cl4 (C18 H10 N4)2]'
_chemical_formula_moiety         'C36 H20 Cl4 Cu2 N8'
_chemical_formula_sum            'C36 H20 Cl4 Cu2 N8'
_chemical_formula_weight         833.48
_chemical_name_systematic
;
Di-μ-chloro-bis[chloro(dipyridophenazine-κ²N,N')copper(II)]
;
_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           SHELXL97
_cell_angle_alpha                98.360(2)
_cell_angle_beta                 101.476(2)
_cell_angle_gamma                99.546(2)
_cell_formula_units_Z            1
_cell_length_a                   7.2207(9)
_cell_length_b                   7.9232(10)
_cell_length_c                   14.6183(18)
_cell_measurement_reflns_used    2691
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.91
_cell_measurement_theta_min      3.27
_cell_volume                     794.37(17)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART APEX area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4386
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.45
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.719
_exptl_absorpt_correction_T_max  0.8164
_exptl_absorpt_correction_T_min  0.5696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             418
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.470
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3062
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.694
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0510
_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)+(0.0719P)²+0.7132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1371
_reflns_number_gt                2617
_reflns_number_total             3062
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2016.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2210298
_cod_database_fobs_code          2210298
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Cu Cu1 0.25604(11) 0.04970(10) 0.51736(5) 0.0278(3) Uani d D 1
Cl Cl1 0.2820(3) 0.2578(2) 0.42944(13) 0.0424(5) Uani d D 1
Cl Cl2 0.0320(2) -0.1359(2) 0.39723(11) 0.0334(4) Uani d D 1
C C1 0.1906(11) -0.2998(9) 0.5796(5) 0.0378(17) Uani d . 1
H H1A 0.1090 -0.3428 0.5200 0.045 Uiso calc R 1
C C2 0.2103(11) -0.4115(9) 0.6447(5) 0.0410(18) Uani d . 1
H H2A 0.1431 -0.5264 0.6286 0.049 Uiso calc R 1
C C3 0.3304(11) -0.3495(10) 0.7326(5) 0.0387(17) Uani d . 1
H H3A 0.3440 -0.4217 0.7773 0.046 Uiso calc R 1
C C4 0.4318(9) -0.1781(9) 0.7547(5) 0.0286(14) Uani d . 1
C C5 0.5614(10) -0.1006(9) 0.8463(4) 0.0298(15) Uani d . 1
C C6 0.7020(10) -0.1240(11) 0.9969(5) 0.0377(17) Uani d . 1
C C7 0.7341(12) -0.2236(12) 1.0693(5) 0.048(2) Uani d . 1
H H7A 0.6768 -0.3411 1.0578 0.058 Uiso calc R 1
C C8 0.8490(12) -0.1469(13) 1.1558(5) 0.053(2) Uani d . 1
H H8A 0.8694 -0.2128 1.2032 0.063 Uiso calc R 1
C C9 0.9374(12) 0.0301(13) 1.1748(5) 0.049(2) Uani d . 1
H H9A 1.0152 0.0797 1.2345 0.059 Uiso calc R 1
C C10 0.9107(11) 0.1300(12) 1.1067(5) 0.045(2) Uani d . 1
H H10A 0.9702 0.2471 1.1201 0.054 Uiso calc R 1
C C11 0.7926(10) 0.0556(10) 1.0156(5) 0.0375(17) Uani d . 1
C C12 0.6558(9) 0.0777(9) 0.8644(4) 0.0309(15) Uani d . 1
C C13 0.6316(9) 0.1796(9) 0.7890(5) 0.0304(15) Uani d . 1
C C14 0.7286(11) 0.3501(9) 0.7985(5) 0.0385(17) Uani d . 1
H H14A 0.8132 0.4065 0.8554 0.046 Uiso calc R 1
C C15 0.6983(11) 0.4347(10) 0.7227(6) 0.0426(18) Uani d . 1
H H15A 0.7639 0.5482 0.7275 0.051 Uiso calc R 1
C C16 0.5684(10) 0.3486(9) 0.6389(5) 0.0355(16) Uani d . 1
H H16A 0.5485 0.4071 0.5882 0.043 Uiso calc R 1
C C17 0.5060(9) 0.1021(9) 0.7019(4) 0.0275(14) Uani d . 1
C C18 0.4036(9) -0.0768(9) 0.6852(4) 0.0269(14) Uani d . 1
N N1 0.4722(8) 0.1877(7) 0.6282(4) 0.0298(12) Uani d . 1
N N2 0.2828(8) -0.1352(7) 0.5987(4) 0.0285(12) Uani d . 1
N N3 0.7681(8) 0.1550(8) 0.9482(4) 0.0366(14) Uani d . 1
N N4 0.5848(8) -0.2000(8) 0.9115(4) 0.0358(14) Uani d . 1
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'
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_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Cu1 N1 . 80.3(2) yes
N2 Cu1 Cl1 . 169.97(16) yes
N1 Cu1 Cl1 . 93.69(16) yes
N2 Cu1 Cl2 . 93.25(16) yes
N1 Cu1 Cl2 . 172.35(16) yes
Cl1 Cu1 Cl2 . 92.07(7) yes
N2 Cu1 Cl2 2_556 88.48(16) yes
N1 Cu1 Cl2 2_556 93.58(16) yes
Cl1 Cu1 Cl2 2_556 99.98(7) yes
Cl2 Cu1 Cl2 2_556 90.36(6) yes
Cu1 Cl2 Cu1 2_556 89.64(6) ?
N2 C1 C2 . 123.0(6) ?
N2 C1 H1A . 118.5 ?
C2 C1 H1A . 118.5 ?
C3 C2 C1 . 118.9(7) ?
C3 C2 H2A . 120.5 ?
C1 C2 H2A . 120.5 ?
C2 C3 C4 . 119.7(6) ?
C2 C3 H3A . 120.2 ?
C4 C3 H3A . 120.2 ?
C18 C4 C3 . 117.3(6) ?
C18 C4 C5 . 119.2(6) ?
C3 C4 C5 . 123.6(6) ?
N4 C5 C12 . 122.0(6) ?
N4 C5 C4 . 117.9(6) ?
C12 C5 C4 . 120.1(6) ?
N4 C6 C7 . 119.5(8) ?
N4 C6 C11 . 121.1(6) ?
C7 C6 C11 . 119.4(7) ?
C8 C7 C6 . 119.7(9) ?
C8 C7 H7A . 120.1 ?
C6 C7 H7A . 120.1 ?
C7 C8 C9 . 121.1(8) ?
C7 C8 H8A . 119.4 ?
C9 C8 H8A . 119.4 ?
C10 C9 C8 . 120.8(7) ?
C10 C9 H9A . 119.6 ?
C8 C9 H9A . 119.6 ?
C9 C10 C11 . 120.0(8) ?
C9 C10 H10A . 120.0 ?
C11 C10 H10A . 120.0 ?
N3 C11 C10 . 119.7(8) ?
N3 C11 C6 . 121.4(6) ?
C10 C11 C6 . 119.0(7) ?
N3 C12 C5 . 121.9(6) ?
N3 C12 C13 . 118.2(6) ?
C5 C12 C13 . 119.9(6) ?
C14 C13 C17 . 117.7(6) ?
C14 C13 C12 . 123.6(6) ?
C17 C13 C12 . 118.7(6) ?
C15 C14 C13 . 119.3(7) ?
C15 C14 H14A . 120.4 ?
C13 C14 H14A . 120.4 ?
C14 C15 C16 . 119.2(7) ?
C14 C15 H15A . 120.4 ?
C16 C15 H15A . 120.4 ?
N1 C16 C15 . 122.8(6) ?
N1 C16 H16A . 118.6 ?
C15 C16 H16A . 118.6 ?
N1 C17 C13 . 122.8(6) ?
N1 C17 C18 . 116.0(6) ?
C13 C17 C18 . 121.2(6) ?
N2 C18 C4 . 123.7(6) ?
N2 C18 C17 . 115.5(6) ?
C4 C18 C17 . 120.8(6) ?
C16 N1 C17 . 118.1(6) ?
C16 N1 Cu1 . 128.5(5) ?
C17 N1 Cu1 . 113.2(4) ?
C1 N2 C18 . 117.4(6) ?
C1 N2 Cu1 . 128.3(4) ?
C18 N2 Cu1 . 114.2(4) ?
C12 N3 C11 . 116.8(7) ?
C5 N4 C6 . 116.8(7) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N2 . 2.026(5) yes
Cu1 N1 . 2.042(6) yes
Cu1 Cl1 . 2.2394(19) yes
Cu1 Cl2 . 2.2787(17) yes
Cu1 Cl2 2_556 2.7582(19) yes
Cl2 Cu1 2_556 2.7582(19) ?
C1 N2 . 1.324(9) ?
C1 C2 . 1.393(10) ?
C1 H1A . 0.9300 ?
C2 C3 . 1.370(10) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.390(10) ?
C3 H3A . 0.9300 ?
C4 C18 . 1.389(9) ?
C4 C5 . 1.455(9) ?
C5 N4 . 1.325(9) ?
C5 C12 . 1.425(10) ?
C6 N4 . 1.353(9) ?
C6 C7 . 1.415(11) ?
C6 C11 . 1.426(11) ?
C7 C8 . 1.359(11) ?
C7 H7A . 0.9300 ?
C8 C9 . 1.404(13) ?
C8 H8A . 0.9300 ?
C9 C10 . 1.363(11) ?
C9 H9A . 0.9300 ?
C10 C11 . 1.415(10) ?
C10 H10A . 0.9300 ?
C11 N3 . 1.351(9) ?
C12 N3 . 1.325(8) ?
C12 C13 . 1.458(9) ?
C13 C14 . 1.388(10) ?
C13 C17 . 1.397(9) ?
C14 C15 . 1.375(10) ?
C14 H14A . 0.9300 ?
C15 C16 . 1.391(10) ?
C15 H15A . 0.9300 ?
C16 N1 . 1.318(9) ?
C16 H16A . 0.9300 ?
C17 N1 . 1.357(8) ?
C17 C18 . 1.447(9) ?
C18 N2 . 1.353(8) ?
