#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/50/2005046.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_2005046
loop_
_publ_author_name
'Lemoine, P.'
'Chiadmi, M.'
'Bissery, V.'
'Tomas, A.'
'Viossat, B.'
_publ_section_title
;
 Les Composés de la Metformine avec les Ions CoII, CuII et NiII
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1430
_journal_page_last               1436
_journal_paper_doi               10.1107/S0108270195008377
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C4 H12 Cl3 Co N5'
_chemical_formula_weight         295.47
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 112.97(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.502(5)
_cell_length_b                   7.533(2)
_cell_length_c                   13.040(4)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      11.55
_cell_measurement_theta_min      3.15
_cell_volume                     1130.7(7)
_diffrn_measurement_device       'Siemens P3'
_diffrn_measurement_method       θ-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2810
_diffrn_reflns_theta_max         27.53
_diffrn_standards_decay_%        +-2.5
_diffrn_standards_interval_count 60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.09
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            bleue
_exptl_crystal_density_diffrn    1.74
_exptl_crystal_density_meas      1.71(2)
_exptl_crystal_description       'baguette parallélépipédique'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.28
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1478
_refine_ls_R_factor_obs          0.031
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.031
_reflns_number_observed          1478
_reflns_number_total             2608
_reflns_observed_criterion       I>=4\s(I)
_cod_data_source_file            pa1186.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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 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 
;
_cod_original_cell_volume        1130.7
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C4 H12 Cl3 Co N5 '
_cod_database_code               2005046
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,-y,-z
-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
Co 0.7176(1) 0.1389(1) 0.6989(1) 0.0290(1)
Cl(1) 0.8633(1) 0.1537(2) 0.8697(1) 0.0400(1)
Cl(2) 0.5385(1) 0.0992(2) 0.6972(1) 0.0400(1)
Cl(3) 0.7574(1) -0.0750(2) 0.5979(1) 0.0500(1)
N(1) 0.5884(4) 0.2582(5) 0.4510(3) 0.0430(4)
N(2) 0.6316(4) 0.5524(5) 0.4608(3) 0.0400(4)
N(3) 0.7170(3) 0.3711(5) 0.6174(3) 0.0270(3)
N(4) 0.8843(3) 0.5032(6) 0.6174(3) 0.0390(4)
N(5) 0.8268(3) 0.5571(5) 0.7609(3) 0.0320(3)
C(1) 0.6476(4) 0.3949(6) 0.5090(4) 0.0300(4)
C(2) 0.8094(4) 0.4838(6) 0.6646(3) 0.0260(4)
C(51) 0.7358(5) 0.5726(8) 0.8026(4) 0.0550(6)
C(52) 0.9365(5) 0.6437(8) 0.8263(4) 0.0520(6)
H(11) 0.5946 0.1578 0.4712 0.0659
H(12) 0.5369 0.2614 0.3804 0.0659
H(21) 0.6460 0.6394 0.4960 0.0659
H(22) 0.5937 0.5633 0.3950 0.0659
H(41) 0.9464 0.5646 0.6415 0.0659
H(42) 0.8730 0.4331 0.5601 0.0659
H(511) 0.6658 0.4938 0.7560 0.0659
H(512) 0.7222 0.6977 0.8125 0.0659
H(513) 0.7597 0.5116 0.8774 0.0659
H(521) 0.9433 0.6590 0.9019 0.0659
H(522) 0.9360 0.7577 0.8108 0.0659
H(523) 1.0066 0.5737 0.8237 0.0659
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(3) Co Cl(1) 107.90(10) yes
N(3) Co Cl(2) 107.90(10) yes
N(3) Co Cl(3) 105.40(10) yes
Cl(1) Co Cl(2) 115.60(10) yes
Cl(1) Co Cl(3) 109.50(10) yes
Cl(2) Co Cl(3) 110.20(10) yes
Co N(3) C(1) 121.8(3) yes
Co N(3) C(2) 117.7(3) yes
C(1) N(3) C(2) 118.2(4) yes
C(2) N(5) C(51) 122.3(4) yes
C(2) N(5) C(52) 121.0(4) yes
C(51) N(5) C(52) 116.4(4) yes
N(1) C(1) N(2) 118.8(4) yes
N(1) C(1) N(3) 118.9(4) yes
N(2) C(1) N(3) 122.2(4) yes
N(3) C(2) N(4) 119.2(4) yes
N(3) C(2) N(5) 119.1(4) yes
N(4) C(2) N(5) 121.4(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Co Cl(1) 2.2640(10) yes
Co Cl(2) 2.2500(10) yes
Co Cl(3) 2.256(2) yes
Co N(3) 2.045(4) yes
N(1) C(1) 1.320(6) yes
N(2) C(1) 1.321(6) yes
N(3) C(1) 1.351(5) yes
N(3) C(2) 1.370(6) yes
N(4) C(2) 1.315(6) yes
N(5) C(2) 1.310(6) yes
N(5) C(51) 1.444(8) yes
N(5) C(52) 1.457(7) yes
N(1) H(11) 0.80 no
N(2) H(21) 0.77 no
N(2) H(22) 0.81 no
N(4) H(41) 0.84 no
N(4) H(42) 0.89 no
C(51) H(511) 1.04 no
C(51) H(512) 0.97 no
C(51) H(513) 1.01 no
C(52) H(521) 0.96 no
C(52) H(522) 0.90 no
C(52) H(523) 1.03 no
