#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:40:09 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179983 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/77/7027734.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_7027734
loop_
_publ_author_name
'Hemmert, Catherine'
'Renz, Michael'
'Gornitzka, Heinz'
'Meunier, Bernard'
_publ_section_title
;
 Synthesis, characterization and crystal structures of copper(II)
 complexes containing multidentate polypyridine ligands †
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3989
_journal_paper_doi               10.1039/a906118e
_journal_year                    1999
_chemical_formula_sum            'C22 H19 Cl2 Cu N5'
_chemical_formula_weight         487.86
_chemical_name_systematic
; 
 ? 
;
_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                 92.98(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3740(10)
_cell_length_b                   21.546(3)
_cell_length_c                   11.939(2)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.3
_cell_measurement_theta_min      1.9
_cell_volume                     2151.2(5)
_computing_cell_refinement       STOE-IPDS
_computing_data_collection       STOE-IPDS
_computing_data_reduction        STOE-IPDS
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  STOE-IPDS
_diffrn_measurement_method       phi-rotation
_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  0.1067
_diffrn_reflns_av_sigmaI/netI    0.1191
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13704
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    1.283
_exptl_absorpt_correction_T_max  0.7629
_exptl_absorpt_correction_T_min  0.5546
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.768
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.768
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0433
_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)+(0.0546P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1051
_reflns_number_gt                1705
_reflns_number_total             3102
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            906118esup1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+0.0000P] 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^)+(0.0546P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7027734
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_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.21543(8) 0.54665(3) 0.77303(6) 0.0266(2) Uani 1 d .
Cl1 Cl 0.29371(17) 0.62776(7) 0.88435(13) 0.0341(4) Uani 1 d .
Cl2 Cl 0.08938(16) 0.58169(7) 0.59166(12) 0.0328(4) Uani 1 d .
N1 N 0.0054(5) 0.5309(2) 0.8397(4) 0.0243(12) Uani 1 d .
N2 N 0.0691(6) 0.3428(2) 0.8577(5) 0.0383(14) Uani 1 d .
N3 N 0.4268(5) 0.5333(2) 0.7056(4) 0.0250(12) Uani 1 d .
N4 N 0.4581(6) 0.3649(2) 0.8126(5) 0.0357(13) Uani 1 d .
N5 N 0.2110(5) 0.4530(2) 0.7616(4) 0.0234(10) Uani 1 d .
H5N H 0.246(7) 0.434(3) 0.831(5) 0.034(17) Uiso 1 d .
C1 C -0.0793(7) 0.5707(3) 0.8993(5) 0.0315(15) Uani 1 d .
H1 H -0.0358 0.6106 0.9160 0.038 Uiso 1 calc R
C2 C -0.2299(6) 0.5556(3) 0.9376(5) 0.0330(16) Uani 1 d .
H2 H -0.2903 0.5852 0.9764 0.040 Uiso 1 calc R
C3 C -0.2872(7) 0.4972(3) 0.9178(5) 0.0332(15) Uani 1 d .
H3 H -0.3873 0.4855 0.9452 0.040 Uiso 1 calc R
C4 C -0.2017(6) 0.4551(3) 0.8586(4) 0.0287(13) Uani 1 d .
H4 H -0.2412 0.4143 0.8454 0.034 Uiso 1 calc R
C5 C -0.0551(6) 0.4738(3) 0.8181(4) 0.0222(14) Uani 1 d .
C6 C 0.0393(6) 0.4327(3) 0.7419(5) 0.0268(14) Uani 1 d .
H6 H 0.0051 0.4429 0.6625 0.032 Uiso 1 calc R
C7 C 0.0153(6) 0.3646(3) 0.7584(5) 0.0268(14) Uani 1 d .
C8 C -0.0563(7) 0.3280(3) 0.6752(6) 0.0388(17) Uani 1 d .
H8 H -0.0922 0.3456 0.6054 0.047 Uiso 1 calc R
C9 C -0.0749(8) 0.2654(4) 0.6952(7) 0.055(2) Uani 1 d .
H9 H -0.1239 0.2392 0.6393 0.066 Uiso 1 calc R
C10 C -0.0213(8) 0.2415(3) 0.7973(7) 0.053(2) Uani 1 d .
H10 H -0.0336 0.1987 0.8141 0.064 Uiso 1 calc R
C11 C 0.0507(8) 0.2815(4) 0.8741(6) 0.0502(19) Uani 1 d .
H11 H 0.0902 0.2646 0.9437 0.060 Uiso 1 calc R
C12 C 0.5367(7) 0.5782(3) 0.6953(5) 0.0334(15) Uani 1 d .
H12 H 0.5176 0.6183 0.7252 0.040 Uiso 1 calc R
C13 C 0.6791(6) 0.5672(3) 0.6414(5) 0.0329(16) Uani 1 d .
H13 H 0.7561 0.5992 0.6345 0.039 Uiso 1 calc R
C14 C 0.7041(6) 0.5097(3) 0.5994(5) 0.0293(15) Uani 1 d .
H14 H 0.8002 0.5013 0.5631 0.035 Uiso 1 calc R
C15 C 0.5905(6) 0.4624(3) 0.6086(4) 0.0287(14) Uani 1 d .
H15 H 0.6067 0.4223 0.5781 0.034 Uiso 1 calc R
C16 C 0.4517(6) 0.4767(3) 0.6647(5) 0.0247(14) Uani 1 d .
C17 C 0.3195(6) 0.4289(3) 0.6759(5) 0.0247(13) Uani 1 d .
H17 H 0.2578 0.4249 0.6023 0.030 Uiso 1 calc R
C18 C 0.3893(6) 0.3659(3) 0.7092(5) 0.0281(14) Uani 1 d .
C19 C 0.3851(8) 0.3159(3) 0.6395(6) 0.0434(17) Uani 1 d .
H19 H 0.3331 0.3186 0.5670 0.052 Uiso 1 calc R
C20 C 0.4567(9) 0.2617(3) 0.6748(7) 0.051(2) Uani 1 d .
H20 H 0.4562 0.2265 0.6269 0.061 Uiso 1 calc R
C21 C 0.5294(8) 0.2589(3) 0.7807(7) 0.0473(19) Uani 1 d .
H21 H 0.5802 0.2220 0.8075 0.057 Uiso 1 calc R
C22 C 0.5262(7) 0.3114(3) 0.8469(6) 0.0401(17) Uani 1 d .
H22 H 0.5748 0.3096 0.9205 0.048 Uiso 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'
Cu Cu 0.3201 1.2651 '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
N1 Cu1 N3 161.92(18)
N1 Cu1 N5 80.99(18)
N3 Cu1 N5 80.97(18)
N1 Cu1 Cl1 97.55(14)
N3 Cu1 Cl1 96.41(14)
N5 Cu1 Cl1 144.16(15)
N1 Cu1 Cl2 93.22(13)
N3 Cu1 Cl2 92.16(14)
N5 Cu1 Cl2 103.86(14)
Cl1 Cu1 Cl2 111.96(6)
C1 N1 C5 118.8(5)
C1 N1 Cu1 127.1(4)
C5 N1 Cu1 114.1(4)
C7 N2 C11 116.0(6)
C16 N3 C12 120.2(5)
C16 N3 Cu1 115.9(4)
C12 N3 Cu1 123.8(4)
C18 N4 C22 116.9(6)
C17 N5 C6 113.5(4)
C17 N5 Cu1 112.5(3)
C6 N5 Cu1 108.3(3)
N1 C1 C2 122.2(6)
C3 C2 C1 118.2(6)
C2 C3 C4 120.7(5)
C3 C4 C5 118.5(6)
N1 C5 C4 121.5(5)
N1 C5 C6 116.3(4)
C4 C5 C6 122.1(5)
C7 C6 N5 113.5(5)
C7 C6 C5 114.5(5)
N5 C6 C5 104.9(4)
N2 C7 C8 123.6(6)
N2 C7 C6 114.9(5)
C8 C7 C6 121.4(6)
C9 C8 C7 118.9(7)
C10 C9 C8 118.9(7)
C11 C10 C9 117.9(7)
N2 C11 C10 124.6(7)
N3 C12 C13 121.4(6)
C14 C13 C12 118.4(5)
C13 C14 C15 121.0(5)
C14 C15 C16 117.4(6)
N3 C16 C15 121.6(5)
N3 C16 C17 117.2(5)
C15 C16 C17 121.1(5)
N5 C17 C16 107.2(4)
N5 C17 C18 111.7(5)
C16 C17 C18 110.8(4)
N4 C18 C19 123.3(6)
N4 C18 C17 113.4(5)
C19 C18 C17 123.2(6)
C18 C19 C20 119.3(7)
C19 C20 C21 119.1(7)
C20 C21 C22 118.0(7)
N4 C22 C21 123.4(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cu1 N1 1.997(4)
Cu1 N3 2.003(4)
Cu1 N5 2.022(5)
Cu1 Cl1 2.2714(17)
Cu1 Cl2 2.4769(17)
N1 C1 1.341(7)
N1 C5 1.350(7)
N2 C7 1.332(8)
N2 C11 1.346(8)
N3 C16 1.334(7)
N3 C12 1.345(7)
N4 C18 1.335(8)
N4 C22 1.339(8)
N5 C17 1.496(7)
N5 C6 1.510(6)
C1 C2 1.402(8)
C2 C3 1.362(9)
C3 C4 1.374(8)
C4 C5 1.402(7)
C5 C6 1.521(8)
C6 C7 1.496(8)
C7 C8 1.380(9)
C8 C9 1.380(10)
C9 C10 1.377(10)
C10 C11 1.375(10)
C12 C13 1.405(8)
C13 C14 1.357(8)
C14 C15 1.402(8)
C15 C16 1.406(7)
C16 C17 1.523(8)
C17 C18 1.523(8)
C18 C19 1.360(9)
C19 C20 1.370(9)
C20 C21 1.375(10)
C21 C22 1.381(9)
