#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:47:22 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179815 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/11/7011123.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_7011123
loop_
_publ_author_name
'Markus Weitzer'
'Markus Schatz'
'Frank Hampel'
'Frank W. Heinemann'
'Siegfried Schindler'
_publ_section_title
;
 Low temperature stopped-flow studies in inorganic chemistry
;
_journal_issue                   5
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              686
_journal_page_last               694
_journal_paper_doi               10.1039/b107927c
_journal_year                    2002
_chemical_formula_sum            'C16 H22 Cl2 Cu N4 O4'
_chemical_formula_weight         468.82
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7230(10)
_cell_length_b                   19.224(2)
_cell_length_c                   7.776(1)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      15.35
_cell_measurement_theta_min      2.10
_cell_volume                     2007.3(4)
_computing_cell_refinement
'XSCAnS 2.20 (Siemens An. X-Ray Instr., 1996)'
_computing_data_collection
'XSCAnS 2.20 (Siemens An. X-Ray Instr., 1996)'
_computing_data_reduction
'XSCAnS 2.20 (Siemens An. X-Ray Instr., 1996)'
_computing_molecular_graphics
'SHELXTL 5.03 (Siemens An. X-Ray Instr., 1995)'
_computing_publication_material
'SHELXTL 5.03 (Siemens An. X-Ray Instr., 1995)'
_computing_structure_refinement
'SHELXTL 5.03 (Siemens An. X-Ray Instr., 1995)'
_computing_structure_solution
'SHELXTL 5.03 (Siemens An. X-Ray Instr., 1995)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'profile data from ω-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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4486
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        1.34
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.383
_exptl_absorpt_correction_T_max  0.3133
_exptl_absorpt_correction_T_min  0.2478
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       fragment
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.0046(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.047
_refine_ls_goodness_of_fit_obs   1.115
_refine_ls_hydrogen_treatment    'riding on prceding C atom'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2756
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_restrained_S_obs      1.115
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_obs          0.0478
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0558P)²+1.9733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1288
_refine_ls_wR_factor_obs         0.1138
_reflns_number_observed          1931
_reflns_number_total             2756
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b107927c.txt
_cod_data_source_block           fh9810
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0558P)^2^+1.9733P] 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^)+(0.0558P)^2^+1.9733P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2007.3(3)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7011123
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu1 Cu 0.64964(4) -0.5000 1.54887(6) 0.0491(2) Uani 1 d S .
Cl1 Cl 0.56817(10) -0.5000 1.26612(13) 0.0737(4) Uani 1 d S .
N1 N 0.8138(3) -0.5000 1.5158(4) 0.0546(9) Uani 1 d S .
N2 N 0.7124(3) -0.5000 1.8131(4) 0.0513(8) Uani 1 d S .
N3 N 0.6406(2) -0.39764(15) 1.5886(3) 0.0553(6) Uani 1 d . .
C1 C 0.8390(4) -0.4386(3) 1.4260(8) 0.138(3) Uani 1 d . .
H1A H 0.8312(38) -0.3980(4) 1.4939(34) 0.208 Uiso 1 calc R .
H1B H 0.7956(26) -0.4352(15) 1.3125(28) 0.208 Uiso 1 calc R .
H1C H 0.9068(13) -0.4418(13) 1.4123(64) 0.208 Uiso 1 calc R .
C2 C 0.8641(4) -0.5198(3) 1.6941(7) 0.061(2) Uani 0.50 d P .
H2A H 0.9347(4) -0.5098(3) 1.7100(7) 0.091 Uiso 0.50 calc PR .
H2B H 0.8565(4) -0.5694(3) 1.7097(7) 0.091 Uiso 0.50 calc PR .
C3 C 0.8220(4) -0.4813(3) 1.8296(7) 0.056(2) Uani 0.50 d P .
H3A H 0.8285(4) -0.4316(3) 1.8134(7) 0.084 Uiso 0.50 calc PR .
H3B H 0.8589(4) -0.4933(3) 1.9460(7) 0.084 Uiso 0.50 calc PR .
C4 C 0.6781(3) -0.4362(2) 1.8888(4) 0.0652(9) Uani 1 d . .
H4A H 0.7279(3) -0.4217(2) 1.9900(4) 0.098 Uiso 1 calc R .
H4B H 0.6170(3) -0.4461(2) 1.9285(4) 0.098 Uiso 1 calc R .
C5 C 0.6602(2) -0.3787(2) 1.7579(4) 0.0599(8) Uani 1 d . .
C6 C 0.6618(3) -0.3092(2) 1.8080(6) 0.0805(11) Uani 1 d . .
H6 H 0.6759(3) -0.2967(2) 1.9261(6) 0.121 Uiso 1 calc R .
C7 C 0.6418(4) -0.2590(2) 1.6779(7) 0.0964(14) Uani 1 d . .
H7 H 0.6414(4) -0.2122(2) 1.7081(7) 0.145 Uiso 1 calc R .
C8 C 0.6228(3) -0.2781(2) 1.5060(7) 0.0832(12) Uani 1 d . .
H8 H 0.6108(3) -0.2447(2) 1.4177(7) 0.125 Uiso 1 calc R .
C9 C 0.6217(2) -0.3475(2) 1.4648(5) 0.0681(9) Uani 1 d . .
H9 H 0.6073(2) -0.3605(2) 1.3471(5) 0.102 Uiso 1 calc R .
Cl2 Cl 0.5000 -0.16738(8) 1.0000 0.0754(4) Uani 1 d S .
O21 O 0.5702(4) -0.2065(3) 1.1014(7) 0.192(3) Uani 1 d . .
O22 O 0.5446(4) -0.1259(2) 0.8907(6) 0.157(2) Uani 1 d . .
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cu1 N3 159.49(15) . 6_545 ?
N3 Cu1 N2 82.67(7) . . ?
N3 Cu1 N2 82.67(7) 6_545 . ?
N3 Cu1 Cl1 96.69(7) . . ?
N3 Cu1 Cl1 96.69(7) 6_545 . ?
N2 Cu1 Cl1 175.12(10) . . ?
N3 Cu1 N1 96.32(7) . . ?
N3 Cu1 N1 96.32(7) 6_545 . ?
N2 Cu1 N1 83.94(13) . . ?
Cl1 Cu1 N1 100.94(9) . . ?
C1 N1 C1 109.2(6) 6_545 . ?
C1 N1 C2 123.7(4) 6_545 6_545 ?
C1 N1 C2 97.6(4) . 6_545 ?
C1 N1 C2 97.6(4) 6_545 . ?
C1 N1 C2 123.7(4) . . ?
C2 N1 C2 30.0(5) 6_545 . ?
C1 N1 Cu1 112.7(2) 6_545 . ?
C1 N1 Cu1 112.7(2) . . ?
C2 N1 Cu1 100.0(3) 6_545 . ?
C2 N1 Cu1 100.0(3) . . ?
C4 N2 C4 112.1(3) 6_545 . ?
C4 N2 C3 123.5(3) 6_545 . ?
C4 N2 C3 99.2(3) . . ?
C4 N2 C3 99.2(3) 6_545 6_545 ?
C4 N2 C3 123.5(3) . 6_545 ?
C3 N2 C3 27.3(5) . 6_545 ?
C4 N2 Cu1 107.2(2) 6_545 . ?
C4 N2 Cu1 107.2(2) . . ?
C3 N2 Cu1 106.6(3) . . ?
C3 N2 Cu1 106.6(3) 6_545 . ?
C5 N3 C9 118.5(3) . . ?
C5 N3 Cu1 114.4(2) . . ?
C9 N3 Cu1 127.0(3) . . ?
N1 C2 C3 111.3(4) . . ?
C2 C3 N2 109.9(4) . . ?
N2 C4 C5 111.4(3) . . ?
N3 C5 C6 121.7(3) . . ?
N3 C5 C4 116.2(3) . . ?
C6 C5 C4 122.1(3) . . ?
C7 C6 C5 118.4(4) . . ?
C8 C7 C6 120.0(4) . . ?
C7 C8 C9 118.9(4) . . ?
N3 C9 C8 122.5(4) . . ?
O21 Cl2 O21 111.9(6) 2_657 . ?
O21 Cl2 O22 108.3(3) 2_657 . ?
O21 Cl2 O22 109.0(3) . . ?
O21 Cl2 O22 109.0(3) 2_657 2_657 ?
O21 Cl2 O22 108.3(3) . 2_657 ?
O22 Cl2 O22 110.3(4) . 2_657 ?
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
Cu1 N3 2.000(3) . ?
Cu1 N3 2.000(3) 6_545 ?
Cu1 N2 2.058(3) . ?
Cu1 Cl1 2.2518(11) . ?
Cu1 N1 2.320(3) . ?
N1 C1 1.449(5) 6_545 ?
N1 C1 1.449(5) . ?
N1 C2 1.466(6) 6_545 ?
N1 C2 1.466(6) . ?
N2 C4 1.479(4) 6_545 ?
N2 C4 1.479(4) . ?
N2 C3 1.526(6) . ?
N2 C3 1.526(6) 6_545 ?
N3 C5 1.339(4) . ?
N3 C9 1.349(4) . ?
C2 C3 1.497(8) . ?
C4 C5 1.489(5) . ?
C5 C6 1.390(5) . ?
C6 C7 1.384(6) . ?
C7 C8 1.358(7) . ?
C8 C9 1.372(6) . ?
Cl2 O21 1.343(4) 2_657 ?
Cl2 O21 1.343(4) . ?
Cl2 O22 1.395(4) . ?
Cl2 O22 1.395(4) 2_657 ?
