#------------------------------------------------------------------------------
#$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $
#$Revision: 91933 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/50/2005048.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_2005048
loop_
_publ_author_name
'Lemoine, P.'
'Chiadmi, M.'
'Bissery, V.'
'Tomas, A.'
'Viossat, B.'
_publ_section_title
;
 Les Compos\'es de la Metformine avec les Ions Co^II^, Cu^II^ et Ni^II^
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1430
_journal_page_last               1436
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C8 H26 Cl2 Cu N10 O2'
_chemical_formula_weight         428.84
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2n'
_symmetry_space_group_name_H-M   'P 1 1 21/n'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                95.83(6)
_cell_formula_units_Z            2
_cell_length_a                   15.059(9)
_cell_length_b                   5.153(5)
_cell_length_c                   11.570(9)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      8.2
_cell_measurement_theta_min      2.2
_cell_volume                     893.2(12)
_diffrn_measurement_device       'Siemens P3'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1664
_diffrn_reflns_theta_max         12.5
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.754
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orang\'ee
_exptl_crystal_density_diffrn    1.59
_exptl_crystal_density_meas      1.57(2)
_exptl_crystal_description       parall\'el\'epip\'edique
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.55
_refine_ls_number_parameters     107
_refine_ls_number_reflns         773
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.047
_reflns_number_observed          773
_reflns_number_total             1573
_reflns_observed_criterion       I>4\s(I)
_[local]_cod_data_source_file    pa1186.cif
_[local]_cod_data_source_block   III
_cod_original_cell_volume        893.0(10)
_cod_database_code               2005048
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu 0.5000 0.00000 0.0000 0.0400(1)
Cl 0.2846(2) 0.6794(5) -0.6583(2) 0.0700(3)
O 0.3997(5) 0.2222(14) -0.6883(6) 0.0700(9)
N(1) 0.4208(5) 0.2444(13) 0.0558(6) 0.0440(7)
N(2) 0.3248(6) 0.5696(6) 0.0488(7) 0.0690(9)
N(3) 0.3707(5) 0.4043(14) -0.1191(6) 0.0460(7)
N(4) 0.4717(5) 0.0998(14) -0.1571(6) 0.0460(7)
N(5) 0.4029(5) 0.3010(17) -0.3077(7) 0.0550(9)
C(1) 0.3745(5) 0.3971(14) -0.0001(10) 0.0430(7)
C(2) 0.4159(6) 0.2589(17) -0.1948(8) 0.0410(9)
C(51) 0.3365(7) 0.463(2) -0.3485(9) 0.0760(12)
C(52) 0.4538(7) 0.174(2) -0.3941(8) 0.0740(13)
H(1) 0.3816 0.3736 -0.6797 0.0756
H(2) 0.3546 0.0452 -0.6718 0.0756
H(10) 0.4307 0.3027 0.1347 0.0756
H(20) 0.2925 0.6678 0.0126 0.0756
H(21) 0.3199 0.5868 0.1214 0.0756
H(30) 0.3380 0.5379 -0.1517 0.0756
H(40) 0.5055 0.0318 -0.2197 0.0756
H(510) 0.2949 0.3796 -0.4032 0.0756
H(511) 0.2835 0.4689 -0.3085 0.0756
H(512) 0.3766 0.6386 -0.3350 0.0756
H(520) 0.4444 0.2226 -0.4739 0.0756
H(521) 0.4152 -0.0081 -0.4101 0.0756
H(522) 0.5232 0.2367 -0.3795 0.0756
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N(1) Cu N(4) 88.5(3) yes
Cu N(1) C(1) 130.0(6) yes
C(1) N(3) C(2) 126.6(7) yes
Cu N(4) C(2) 130.4(6) yes
C(2) N(5) C(51) 122.2(8) yes
C(2) N(5) C(52) 120.3(8) yes
C(51) N(5) C(52) 117.5(8) yes
N(1) C(1) N(2) 124.7(8) yes
N(1) C(1) N(3) 123.3(8) yes
N(2) C(1) N(3) 112.0(8) yes
N(3) C(2) N(4) 120.9(8) yes
N(3) C(2) N(5) 116.3(8) yes
N(4) C(2) N(5) 122.7(8) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu N(1) 1.932(7) yes
Cu N(4) 1.948(7) yes
N(1) C(1) 1.278(11) yes
N(2) C(1) 1.343(12) yes
N(3) C(1) 1.379(13) yes
N(3) C(2) 1.376(11) yes
N(4) C(2) 1.308(11) yes
N(5) C(2) 1.342(12) yes
N(5) C(51) 1.446(13) yes
N(5) C(52) 1.455(13) yes
N(1) H(10) 0.96 no
N(2) H(20) 0.85 no
N(2) H(21) 0.84 no
N(3) H(30) 0.96 no
N(4) H(40) 0.96 no
C(51) H(510) 0.96 no
C(51) H(511) 0.93 no
C(51) H(512) 1.04 no
C(52) H(520) 0.97 no
C(52) H(521) 1.07 no
C(52) H(522) 1.07 no
O H(1) 0.86 no
O H(2) 1.10 no
_journal_paper_doi 10.1107/S0108270195008377