#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/46/2004650.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_2004650
loop_
_publ_author_name
'Valle, G.'
'Ettorre, R.'
'Peruzzo, V.'
_publ_section_title
;
 Dichlorobis(1-methylcytosine)copper(II)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              626
_journal_page_last               628
_journal_paper_doi               10.1107/S0108270195013382
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C10 H14 Cl2 Cu N6 O2'
_chemical_formula_weight         384.7
_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           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 97.8(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.328(2)
_cell_length_b                   7.236(1)
_cell_length_c                   13.216(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      7
_cell_volume                     2968.2(10)
_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
_computing_structure_solution    SHELXS86
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       'θ/2θ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3736
_diffrn_reflns_theta_max         28
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.85
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.72
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.825
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.14
_refine_ls_hydrogen_treatment    'H atoms refined'
_refine_ls_number_parameters     246
_refine_ls_number_reflns         2457
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.531
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F)+0.0015F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.054
_reflns_number_observed          2457
_reflns_number_total             3586
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            na1199.cif
_cod_data_source_block           na1199a
_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 '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)+0.0015F^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)+0.0015F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2004650
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 0.37105(2) 0.22242(7) 0.92160(4) 0.0337(2)
Cl(1) 0.39476(4) 0.2047(2) 1.09150(8) 0.0501(3)
Cl(2) 0.32243(4) 0.4409(2) 0.9392(1) 0.0663(5)
O(2) 0.3224(1) -0.0767(4) 0.8720(2) 0.048(1)
N(1) 0.2966(1) -0.0727(5) 0.7014(3) 0.038(1)
N(3) 0.3425(1) 0.1624(5) 0.7784(2) 0.033(1)
N(4) 0.3617(1) 0.4091(5) 0.6859(3) 0.050(1)
C(1) 0.2747(2) -0.2506(7) 0.7106(4) 0.057(2)
C(2) 0.3204(1) 0.0010(5) 0.7871(3) 0.033(1)
C(4) 0.3395(1) 0.2520(6) 0.6890(3) 0.036(1)
C(5) 0.3140(2) 0.1790(7) 0.6020(3) 0.045(2)
C(6) 0.2938(1) 0.0174(7) 0.6109(3) 0.044(1)
O(2') 0.4432(1) 0.4196(4) 0.8794(3) 0.047(1)
N(1') 0.4982(1) 0.2125(6) 0.8752(3) 0.043(1)
N(3') 0.4272(1) 0.1148(5) 0.8889(3) 0.037(1)
N(4') 0.4113(1) -0.1957(5) 0.8968(3) 0.055(2)
C(1') 0.5298(2) 0.3623(9) 0.8776(4) 0.060(2)
C(2') 0.4556(1) 0.2548(6) 0.8813(3) 0.038(1)
C(4') 0.4393(1) -0.0633(6) 0.8866(3) 0.041(1)
C(5') 0.4832(2) -0.1078(7) 0.8771(3) 0.051(2)
C(6') 0.5106(1) 0.0325(8) 0.8727(3) 0.053(2)
H(1A) 0.274(4) -0.26(2) 0.769(9) ?
H(1B) 0.290(3) -0.31(1) 0.681(7) ?
H(1C) 0.249(3) -0.25(1) 0.681(6) ?
H(5) 0.314(2) 0.237(8) 0.539(4) ?
H(6) 0.273(2) -0.054(9) 0.549(5) ?
H(1'A) 0.557(1) 0.305(6) 0.880(3) ?
H(1'B) 0.533(2) 0.410(8) 0.932(4) ?
H(1'C) 0.524(2) 0.422(8) 0.823(4) ?
H(5') 0.491(1) -0.243(7) 0.869(4) ?
H(6') 0.539(2) 0.016(9) 0.870(5) ?
H(4A) 0.375(1) 0.449(7) 0.742(3) ?
H(4B) 0.354(1) 0.482(7) 0.626(3) ?
H(4'A) 0.390(1) -0.176(6) 0.904(3) ?
H(4'B) 0.420(4) -0.33(2) 0.904(8) ?
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) Cu N(3') 90.3(2) yes
Cl(2) Cu N(3) 91.60(10) yes
Cl(1) Cu N(3) 162.70(10) yes
O(2) Cu O(2') 144.4(2) yes
Cl(1) Cu O(2) 107.20(10) yes
Cl(2) Cu O(2) 103.00(10) yes
Cl(1) Cu O(2') 93.50(10) yes
Cl(2) Cu O(2') 104.00(10) yes
Cu N(3') C(2') 109.0(3) yes
Cu N(3') C(4') 129.1(3) yes
Cl(2) Cu N(3') 157.10(10) yes
Cl(1) Cu N(3') 90.70(10) yes
Cl(1) Cu Cl(2) 94.20(10) yes
N(3) Cu O(2) 55.50(10) yes
N(3') Cu O(2) 96.80(10) yes
N(3) Cu O(2') 100.90(10) yes
N(3') Cu O(2') 53.40(10) yes
Cu N(3) C(2) 105.5(3) yes
Cu N(3) C(4) 133.5(3) yes
C(1) N(1) C(2) 118.6(4) no
N(1) C(2) N(3) 119.0(4) no
O(2) C(2) N(1) 121.3(4) no
N(4) C(4) C(5) 122.2(4) no
C(4) C(5) C(6) 118.4(4) no
C(2') N(1') C(6') 119.6(4) no
C(1') N(1') C(2') 119.3(4) no
N(1') C(2') N(3') 119.1(4) no
O(2') C(2') N(1') 120.6(4) no
N(4') C(4') C(5') 120.4(4) no
C(4') C(5') C(6') 117.5(5) no
C(1) N(1) C(6) 121.3(4) no
C(2) N(3) C(4) 120.8(4) no
O(2) C(2) N(3) 119.7(4) no
N(3) C(4) N(4) 117.7(4) no
N(3) C(4) C(5) 120.1(4) no
N(1) C(6) C(5) 121.5(4) no
C(1') N(1') C(6') 121.0(5) no
C(2') N(3') C(4') 121.4(4) no
O(2') C(2') N(3') 120.4(4) no
N(3') C(4') N(4') 119.9(5) no
N(3') C(4') C(5') 119.7(4) no
N(1') C(6') C(5') 122.7(5) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu Cl(1) 2.271(2) yes
Cu N(3) 2.028(3) yes
Cu Cl(2) 2.229(2) yes
Cu N(3') 2.022(4) yes
O(2) C(2) 1.249(5) no
N(1) C(2) 1.376(5) no
N(3) C(2) 1.370(5) no
N(4) C(4) 1.335(6) no
C(5) C(6) 1.341(7) no
N(1') C(1') 1.465(7) no
N(1') C(6') 1.360(7) no
N(3') C(4') 1.346(6) no
C(4') C(5') 1.434(7) no
N(1) C(1) 1.472(6) no
N(1) C(6) 1.355(6) no
N(3) C(4) 1.339(6) no
C(4) C(5) 1.412(6) no
O(2') C(2') 1.253(5) no
N(1') C(2') 1.382(6) no
N(3') C(2') 1.363(6) no
N(4') C(4') 1.319(6) no
C(5') C(6') 1.335(8) no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
Cu O(2) 2.677(3) yes
Cu O(2') 2.793(3) yes
