#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/00/2010068.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_2010068
loop_
_publ_author_name
'Lemoine, P.'
'Tomas, A.'
'Viossat, B.'
'Nguyen-Huy, D.'
_publ_section_title
;
 Tétrachlorocuprate(II) de metformine
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1437
_journal_page_last               1439
_journal_paper_doi               10.1107/S0108270194002982
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C4 H13 N5,Cl4 Cu1'
_chemical_formula_sum            'C4 H13 Cl4 Cu N5'
_chemical_formula_weight         336.53
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 108.10(5)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   11.128(5)
_cell_length_b                   7.926(3)
_cell_length_c                   14.735(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2
_cell_volume                     1235.3(10)
_diffrn_measurement_device       'Syntex P2₁'
_diffrn_measurement_method       θ-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3027
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.62
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            jaune
_exptl_crystal_density_diffrn    1.81
_exptl_crystal_density_meas      1.80(2)
_exptl_crystal_density_method    flottaison
_exptl_crystal_description       parallélépipédique
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.54
_refine_ls_extinction_coef       0.52(5)
_refine_ls_extinction_method     aucune
_refine_ls_goodness_of_fit_obs   1.78
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1046
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.0028
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.046
_reflns_number_observed          1046
_reflns_number_total             1046
_reflns_observed_criterion       I>=4\s(I)
_cod_data_source_file            pa1093.cif
_cod_data_source_block           pa1093_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value 'room' was changed to '295(2)'
- the room/ambient temperature average [293;298] in Kelvins(K) was
taken.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_cell_measurement_temperature' value 'temp\'erature ambiante' was
changed to '295(2)' - the room/ambient temperature average [293;298]
in Kelvins(K) was taken.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1235.4(9)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C4 H13 Cl4 Cu1 N5'
_cod_database_code               2010068
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,z
-x,-y,-z
1/2-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
Cu .25300(10) .0589(2) .28560(10) .0315(9)
Cl(1) .3813(2) -.0812(4) .2183(2) .041(2)
Cl(2) .1343(2) -.0219(4) .3747(2) .041(2)
Cl(3) .4056(3) .1845(4) .4036(2) .034(2)
Cl(4) .1014(3) .1417(4) .1526(2) .040(2)
N(1) .1490(7) .1270(10) .5980(6) .032(6)
N(2) .3397(7) .0240(10) .5890(6) .041(7)
N(3) .3152(7) .0500(10) .7369(6) .031(6)
N(4) .1388(7) -.0490(10) .7715(6) .032(6)
N(5) .3000(7) .0730(10) .8882(6) .029(6)
C(1) .2650(10) .070(2) .6390(8) .034(8)
C(2) .2480(10) .0270(10) .8018(8) .027(8)
C(51) .2380(10) .035(2) .9601(7) .045(8)
C(52) .4060(10) .187(2) .9162(8) .043(8)
H1A .1024 .1704 .6431 .0507
H1B .1063 .1254 .5363 .0507
H2A .4152 -.0324 .6104 .0507
H2B .3104 .0553 .5177 .0507
H3 .4112 .0491 .7637 .0507
H4A .1172 -.102 .7171 .0507
H4B .0788 -.0502 .8118 .0507
H51A .2866 .0295 1.0189 .0507
H51B .2068 -.0779 .9504 .0507
H51C .1648 .1176 .9551 .0507
H52A .4255 .2487 .9718 .0507
H52B .4815 .1241 .9372 .0507
H52C .4048 .2634 .8591 .0507
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
Cl(2) Cu Cl(3) 96.60(10) yes
Cl(2) Cu Cl(4) 100.20(10) yes
Cl(3) Cu Cl(1) 97.30(10) yes
Cl(4) Cu Cl(1) 99.50(10) yes
Cl(2) Cu Cl(1) 133.40(10) yes
Cl(3) Cu Cl(4) 136.50(10) yes
N(1) C(1) N(2) 122.0(10) yes
N(1) C(1) N(3) 122.0(10) yes
N(2) C(1) N(3) 115.3(9) yes
N(3) C(2) N(5) 118.0(10) yes
N(3) C(2) N(4) 118.0(10) yes
N(4) C(2) N(5) 124.0(9) yes
C(52) N(5) C(51) 116.8(9) yes
C(2) N(5) C(52) 123.0(10) yes
C(2) N(5) C(51) 119.6(9) yes
C(1) N(3) C(2) 126.8(9) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu Cl(1) . . 2.266(3) yes
Cu Cl(2) . . 2.226(3) yes
Cu Cl(3) . . 2.250(3) yes
Cu Cl(4) . . 2.250(3) yes
C(1) N(1) . . 1.320(10) yes
C(1) N(2) . . 1.320(10) yes
C(1) N(3) . . 1.390(10) yes
C(2) N(3) . . 1.400(10) yes
C(2) N(4) . . 1.310(10) yes
C(2) N(5) . . 1.280(10) yes
N(5) C(51) . . 1.460(10) yes
N(5) C(52) . . 1.440(10) yes
N(1) H1A . . 1.02 no
N(1) H1B . . 0.89 no
N(2) H2A . . 0.92 no
N(2) H2B . . 1.03 no
N(3) H3 . . 1.02 no
N(4) H4A . . 0.87 no
N(4) H4B . . 1.02 no
C(51) H51A . . 0.87 no
C(51) H51B . . 0.96 no
C(51) H51C . . 1.03 no
C(52) H52A . . 0.92 no
C(52) H52B . . 0.94 no
C(52) H52C . . 1.03 no
