#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/02/7050289.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_7050289
loop_
_publ_author_name
N.Tounsi
L.Dupont
C.Cadiou
A.Mohamadou
R.Plantier-Royon
F.Massicot
C.Portella
M.Aplincourt
_publ_section_title
;
Complexes of amidic ligands derived from lactic acid:
Equilibrium, synthesis and crystal structure of copper(II) complexes.
;
_journal_name_full               'New J.Chem.(Nouv.J.Chim.)'
_journal_year                    2004
_chemical_formula_moiety         '[Cu(LH-1)Cl].H2O'
_chemical_formula_sum            'C9 H13 Cl Cu N2 O3'
_chemical_formula_weight         295.21
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.118(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.0185(1)
_cell_length_b                   19.4997(6)
_cell_length_c                   7.2382(3)
_cell_measurement_reflns_used    2585
_cell_measurement_temperature    173
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      1.4
_cell_volume                     566.79(3)
_diffrn_ambient_temperature      173
_diffrn_measurement_details
;
2585 reflections were collected using program Collect
("Collect" Data collection software, Nonius B.V., 1998)
The conditions were as follow : crystal to detector distance ==  36. mm.
Scan angle ==  1.6 deg 1 scans of   40 sec per frame.
Data collection was divided into  2 set(s)
with the following starting angles and number of frames :
Set 1 Theta ==    8.80 Omega ==    0.00 Kappa ==    0.00  113 frames
Set 2 Theta ==   -8.50 Kappa ==  134.00 Phi   ==    0.00   12 frames
Friedel pairs were averaged. Internal R == 0.04
;
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'π scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2585
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    2.155
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9759
_exptl_absorpt_correction_type   refdelf_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.74
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             302
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.659
_refine_ls_abs_structure_details 'Flack H D  (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(1)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.069
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2486
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.024
_refine_ls_R_factor_gt           0.021
_refine_ls_shift/esd_mean        0.004
_refine_ls_shift/su_max          0.014
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.040
_refine_ls_wR_factor_ref         0.029
_reflns_number_gt                2486
_reflns_number_total             2585
_reflns_threshold_expression     >3.0σ(I)
_cod_original_sg_symbol_Hall     ' P 2yb'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7050289
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
loop_
_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_calc_attached_atom
_atom_site_type_symbol
CU 0.24829(4) 0.1984 0.56092(2) 0.01546(8) Uani ? ? Cu
CL 0.6094(1) 0.23225(3) 0.35426(6) 0.0230(2) Uani ? ? Cl
N1 0.2214(4) 0.28233(8) 0.7154(2) 0.0176(6) Uani ? ? N
C1 0.3279(5) 0.3453(1) 0.6687(3) 0.0231(8) Uani ? ? C
C2 0.2998(5) 0.4008(1) 0.7837(3) 0.0252(9) Uani ? ? C
C3 0.1607(6) 0.3914(1) 0.9541(3) 0.0257(9) Uani ? ? C
C4 0.0491(5) 0.3269(1) 1.0027(3) 0.0227(8) Uani ? ? C
C5 0.0810(4) 0.2730(1) 0.8795(2) 0.0179(7) Uani ? ? C
C6 -0.0339(4) 0.2012(1) 0.9220(2) 0.0176(6) Uani ? ? C
N2 0.0221(4) 0.15860(9) 0.7623(2) 0.0174(6) Uani ? ? N
C7 -0.0608(4) 0.0935(1) 0.7574(2) 0.0152(7) Uani ? ? C
O1 -0.1936(3) 0.05991(7) 0.8837(2) 0.0193(5) Uani ? ? O
C8 0.0191(4) 0.0574(1) 0.5766(2) 0.0158(7) Uani ? ? C
C9 0.1701(5) -0.0130(1) 0.6087(3) 0.0217(8) Uani ? ? C
O2 0.2400(3) 0.10123(7) 0.4790(2) 0.0183(5) Uani ? ? O
O3 0.3189(4) 0.05464(8) 0.1469(2) 0.0217(6) Uani ? ? O
H01 0.2697 0.0880 0.3676 0.0241 Uiso ? ? H
H02 0.4765 0.0620 0.0799 0.0317 Uiso ? ? H
H03 0.1439 0.0510 0.0805 0.0317 Uiso ? ? H
H1 0.4258 0.3514 0.5524 0.0306 Uiso calc C1 H
H2 0.3743 0.4448 0.7471 0.0343 Uiso calc C2 H
H3 0.1420 0.4288 1.0369 0.0355 Uiso calc C3 H
H4 -0.0480 0.3197 1.1188 0.0306 Uiso calc C4 H
H5 -0.2643 0.2016 0.9471 0.0231 Uiso calc C6 H
H6 0.0892 0.1838 1.0264 0.0231 Uiso calc C6 H
H7 -0.1810 0.0497 0.5056 0.0208 Uiso calc C8 H
H8 0.2153 -0.0334 0.4932 0.0286 Uiso calc C9 H
H9 0.3714 -0.0087 0.6809 0.0286 Uiso calc C9 H
H10 0.0182 -0.0410 0.6723 0.0286 Uiso calc C9 H
