#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/41/2004168.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_2004168
loop_
_publ_author_name
'Valle, G.'
'Ettorre, R.'
'Peruzzo, V.'
_publ_section_title
;
 Bis(1-methylcytosinium) Tetrachlorocuprate(II)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2273
_journal_page_last               2275
_journal_paper_doi               10.1107/S0108270195006937
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C10 H16 Cl4 Cu N6 O2'
_chemical_formula_sum            'C10 H16 Cl4 Cu N6 O2'
_chemical_formula_weight         457.6
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976); IntTabIV'
_cell_angle_alpha                90.
_cell_angle_beta                 109.6(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.811(2)
_cell_length_b                   7.771(1)
_cell_length_c                   18.098(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      7
_cell_volume                     1697.3(11)
_computing_cell_refinement       'local program'
_computing_data_collection       'local program'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution
'SHELX76 (Sheldrick, 1976); SHELXS86 (Sheldrick, 1986)'
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       'θ/2θ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2118
_diffrn_reflns_theta_max         56
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.94
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    1.79
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.78
_refine_diff_density_min         -2.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.13
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     135
_refine_ls_number_reflns         1537
_refine_ls_R_factor_obs          0.05
_refine_ls_shift/esd_max         0.511
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F)+0.002386F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.055
_reflns_number_observed          1537
_reflns_number_total             2045
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            na1174.cif
_cod_data_source_block           na1174a
_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 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F)+0.002386F^2^]' 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)+0.002386F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1697.0(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2004168
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
-x,-y,-z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-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 0.500000 0.18730(9) 0.250000 0.0291(2)
Cl(1) 0.64355(8) 0.3225(1) 0.33918(5) 0.0339(3)
Cl(2) 0.41740(8) 0.0684(1) 0.32841(6) 0.0362(3)
N(1) 0.7619(3) -0.0766(4) 0.3784(2) 0.028(1)
C(2) 0.7610(3) -0.0148(5) 0.4496(2) 0.028(1)
N(3) 0.8452(3) 0.1017(4) 0.4861(2) 0.028(1)
C(4) 0.9187(3) 0.1648(5) 0.4543(2) 0.028(1)
C(5) 0.9119(3) 0.1049(5) 0.3793(2) 0.032(1)
C(6) 0.8338(3) -0.0137(5) 0.3442(2) 0.031(1)
C(1) 0.6796(4) -0.2081(5) 0.3397(3) 0.039(1)
O(2) 0.6941(2) -0.0587(4) 0.4805(2) 0.040(1)
N(4) 0.9941(3) 0.2756(5) 0.4950(2) 0.035(1)
H(1)N3 0.853(4) 0.121(6) 0.535(3) .
H(1)N4 1.008(5) 0.313(7) 0.537(4) .
H(2)N4 1.044(5) 0.316(7) 0.473(4) .
H(1)C5 0.543(4) 0.356(6) 0.643(3) .
H(1)C6 0.679(4) 0.552(7) 0.708(3) .
H(1)C1 0.804(6) 0.817(8) 0.626(4) .
H(2)C1 0.901(5) 0.661(7) 0.670(3) .
H(3)C1 0.820(4) 0.721(7) 0.713(3) .
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl(1) Cu Cl(2) 4_655 101.60(10) yes
Cl(2) Cu Cl(2) 4_655 131.00(10) yes
C(2) N(1) C(6) . 121.2(3) yes
N(1) C(2) N(3) . 115.0(4) yes
C(2) N(3) C(4) . 125.0(3) yes
N(3) C(4) C(5) . 117.6(4) yes
C(4) C(5) C(6) . 118.3(4) yes
C(6) N(1) C(1) . 121.4(4) yes
Cl(1) Cu Cl(2) . 100.60(10) yes
Cl(1) Cu Cl(1) 4_655 124.40(10) yes
C(2) N(1) C(1) . 117.3(4) yes
N(1) C(2) O(2) . 124.0(4) yes
N(3) C(2) O(2) . 121.0(4) yes
N(3) C(4) N(4) . 118.9(4) yes
C(5) C(4) N(4) . 123.4(4) yes
N(1) C(6) C(5) . 122.6(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu Cl(1) 2.258(2) yes
N(1) C(2) 1.379(5) yes
N(1) C(1) 1.466(5) yes
C(2) O(2) 1.219(6) yes
C(4) C(5) 1.410(6) yes
C(5) C(6) 1.352(5) yes
Cu Cl(2) 2.235(2) yes
N(1) C(6) 1.360(6) yes
C(2) N(3) 1.393(5) yes
N(3) C(4) 1.351(6) yes
C(4) N(4) 1.318(5) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
N(3) Cl(1) 3.171(3) 7_656 yes
N(4) Cl(2) 3.247(4) 7_656 yes
N(4) O(2) 2.957(5) 5_555 yes
