data_CuCl2(3-cypy)2

_publ_contact_author_name            
'Dr Lothar Fink'   
_publ_contact_author_address             
;
Institute of Inorganic and Analytical Chemistry
Max-von-Laue-Str. 7
60438 Frankfurt am Main
Germany
;


_publ_contact_author_email           fink@chemie.uni-frankfurt.de
_publ_contact_author_fax             '+49 69 798 29235'
_publ_contact_author_phone           '+49 69 798 29123'

_publ_requested_journal              'CrystEngComm'

_publ_contact_letter
;
Please consider this CIF submission as supplementary material for a
manuscript intended for publication in XXX.
;


#==============================================================================


# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic     ?

_journal_date_to_coeditor         ?
_journal_date_from_coeditor       ?
_journal_date_accepted            ?

_journal_date_printers_first      ?
_journal_date_printers_final      ?
_journal_date_proofs_out          ?
_journal_date_proofs_in           ?
    
_journal_coeditor_name            ?
_journal_coeditor_code            ?
_journal_coeditor_notes
; ?
;

_journal_techeditor_code          ?
_journal_techeditor_notes
; ?
;

_journal_coden_ASTM               ?
_journal_name_full                ?
_journal_year                     ?
_journal_volume                   ?
_journal_issue                    ?
_journal_page_first               ?
_journal_page_last                ?

_journal_suppl_publ_number        ?
_journal_suppl_publ_pages         ?

#==============================================================================


loop_
_publ_author_name
_publ_author_address

'Heine, Miriam'
;
Goethe Universität Frankfurt am Main
Institute of Inorganic and Analytical Chemistry
Max-von-Laue-Str. 7
60438 Frankfurt am Main
Germany
;

'Fink, Lothar'
;
Goethe Universität Frankfurt am Main
Institute of Inorganic and Analytical Chemistry
Max-von-Laue-Str. 7
60438 Frankfurt am Main
Germany
;

'Schmidt, Martin U.'
;
Goethe Universität Frankfurt am Main
Institute of Inorganic and Analytical Chemistry
Max-von-Laue-Str. 7
60438 Frankfurt am Main
Germany
;

_publ_section_title
;
'Coordination compounds built up from MCl2 and 3-cyanopyridine - double chains, single chains and isolated complexes.'
;

_publ_section_references
;
Boultif, A. & Louër, D. (1991). J. Appl. Cryst., 24, 987-993.

Coelho, A. (2018). J. Appl. Cryst., 51, 210-218.


David, W. I. F., Shankland, K., Van de Streek, J., Pidcock, E. & Motherwell, S.
(2004). DASH. Version 3.0. Cambridge Crystallographic Data Centre, 12
Union Road, Cambridge, England.

Esmaeili, A., Kamiyama, T., Oishi-Tomiyasu, R. (2017). J. Appl. Cryst.
50, 651-659.

Macrea, C. F., Edingington, P. R., McCabe, P., Pidcock, E., Shields, G.,
Taylor, R., Towler, M. & Van de Streek, J. (2006). J. Appl. Cryst.
39, 453-457.

Oishi-Tomiyasu, R. (2014).J. Appl. Cryst., 47, 593-598. 

Oishi-Tomiyasu, R. (2014).J. Appl. Cryst., 47, 20552059. 

STOE & Cie (2004). WinXPOW. STOE and Cie, Darmstadt, Germany.
;


_publ_section_exptl_prep
;
[CuCl2(3cypy)2]n was prepared from alcoholic solution. 
;
_publ_section_exptl_refinement
;

At first, a Pawley fit was performed in TOPAS (Coelho, 2018), refining background and instrumental parameters (zero point, axial divergence). 
Next, size and strain parameters were refined.
The single crystal structure was used as starting point for the subsequent structure refinement. 
Rietveld refinement was carried out with TOPAS (Coelho, 2018). 
All C-C and C-H angles of the pyridine ring were restrained to be 120°. 
Thermal parameters of hydrogen atoms were constrained (1.2 times of those of the non-hydrogen atoms). 
;

_chemical_name_mineral ??
_cell_length_a  3.75604(10)
_cell_length_b  13.46533(29)
_cell_length_c  13.04425(51)
_cell_angle_alpha 90
_cell_angle_beta  97.3466(32)
_cell_angle_gamma 90
_cell_volume 654.314(34)
_cell_formula_units_Z 2
_space_group P21/c


loop_
_symmetry_equiv_pos_as_xyz
	'-x, -y, -z'
	'-x, y+1/2, -z+1/2'
	'x, -y+1/2, z+1/2'
	'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
_atom_site_U_iso_or_equiv

C1 C     0 -0.12662(50) -0.21087(19) -0.00476(17) 1 4.125(45)     0.05225
C2 C     0 -0.14778(60) -0.30922(19)  0.02576(19) 1 4.125(45)     0.05225
H3 H     0 -0.2094(33)  -0.19282(63) -0.07646(77) 1 4.950(54)     0.06269
N4 N     0  0.00441(48) -0.14058(21)  0.06270(20) 1 4.125(45)     0.05225
C5 C     0 -0.03230(53) -0.33518(18)  0.12709(19) 1 4.125(45)     0.05225
C6 C     0 -0.28695(74) -0.38224(23) -0.04777(26) 1 4.125(45)     0.05225
C7 C     0  0.11920(52) -0.16235(19)  0.16185(20) 1 4.125(45)     0.05225
Cu8 Cu   0  0            0            0           1 4.125(45)     0.05225
C9 C     0  0.10220(64) -0.26010(20)  0.19575(18) 1 4.125(45)     0.05225
H10 H    0 -0.0452(36)  -0.40579(70)  0.14982(71) 1 4.950(54)     0.06269
N11 N    0 -0.3996(15)  -0.44024(28) -0.10871(31) 1 4.125(45)     0.05225
H12 H    0  0.2189(36)  -0.10965(74)  0.21128(73) 1 4.950(54)     0.06269
Cl13 Cl  0  0.32685(57) -0.04698(13) -0.13019(16) 1 4.125(45)     0.05225
H14 H    0  0.1871(33)  -0.2760(13)   0.26852(82) 1 4.950(54)     0.06269


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2  
 _geom_bond_publ_flag
 

 C1      C2      1.3880(35)      . ?
 C1      H3      0.9777(99)      . ?
 C1      N4      1.3424(35)      . ?
 C2      C5      1.3823(34)      . ?
 C2      C6      1.4255(39)      . ?
 N4      C7      1.3423(35)      . ?
 N4      Cu8     2.0613(28)		 . ?
 C5      C9      1.4014(34)      . ?
 C5      H10     0.9989(99)       . ?
 C6      N11     1.1554(49)       . ?
 C7      C9      1.3927(37)       . ?
 C7      H12     0.999(11)        . ?
 Cu8     Cl13    2.3075(22)       . ?
 C9      H14     0.985(11)        . ?
 
 		
loop_			      				
_geom_angle_atom_site_label_1  				
_geom_angle_atom_site_label_2  
_geom_angle_atom_site_label_3 
_geom_angle 
_geom_angle_site_symmetry_1 
_geom_angle_site_symmetry_3 
_geom_angle_publ_flag 
 
 
 C2      C1      H3      119.02(52)          .  .  ?
 C2      C1      N4      121.00(17)          .  .  ?
 H3      C1      N4      119.97(54)          .  .  ?
 C1      C2      C5      119.47(16)          .  .  ?
 C1      C2      C6      119.80(17)          .  .  ?
 C5      C2      C6      120.73(18)          .  .  ?
 C1      N4      C7      121.6(2)          .  .  ?
 C1      N4      Cu8     113.78(14)          .  .  ?
 C7      N4      Cu8     124.6(2)          .  .  ?
 C2      C5      C9      118.24(17)          .  .  ?
 C2      C5      H10     120.08(54)          .  .  ?
 C9      C5      H10     121.68(56)          .  .  ?
 C2      C6      N11     178.98(35)          .  .  ?
 N4      C7      C9      119.3(2)          .  .  ?
 N4      C7      H12     120.55(56)          .  .  ?
 C9      C7      H12     119.87(55)          .  .  ?
 N4      Cu8     Cl13     93.57(8)         .  .  ?
 C5      C9      C7      120.47(16)          .  .  ?
 C5      C9      H14     120.70(11)          .  .  ?
 C7      C9      H14     118.90(11)          .  .  ?
                                            

_chemical_name_systematic                  
; 
catena-dichloro-di(3-cyanopyridine)cuprat(II)
;				  
_chemical_name_common             'catena-dichloro-di(3-cyanopyridine)cuprat(II)'		 
_chemical_formula_iupac           'C12 H8 Cl2 Cu N4 '				 
_chemical_formula_moiety          'C12 H8 Cl2 Cu N4 '				 
_chemical_formula_structural      'C12 H8 Cl2 Cu N4 '				 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C12 H8 Cl2 Cu N4 '
_chemical_formula_weight          342.67 
_chemical_melting_point           ? 
 
_exptl_crystal_colour   'light blue' 
 
loop_                                       
     _atom_type_symbol                      
     _atom_type_description      
     _atom_type_scat_source                       
   C C 'International Tables Vol C Table 6.1.1.4'
   H H 'International Tables Vol C Table 6.1.1.4'
   Cu Cu 'International Tables Vol C Table 6.1.1.4'
   Cl Cl 'International Tables Vol C Table 6.1.1.4'
   N N 'International Tables Vol C Table 6.1.1.4'


_symmetry_cell_setting            monoclinic        
_symmetry_space_group_name_H-M    'P 1 21/c 1'        
_symmetry_space_group_name_Hall   '-P 2ybc'


#_pd_spec_size_axial   12

#_pd_spec_size_equat   0.7

_pd_spec_size_thick   0.7


# The next four fields are character fields that describe the specimen.

_pd_spec_mounting                         
;
Specimen was measured in a boro silicate glass capillary (Hilgenberg).
;

_pd_spec_mount_mode               'transmission'

_pd_spec_shape                    ?

_pd_char_particle_morphology      ?
_pd_char_colour                   ?       




# The next four fields are normally only needed for transmission experiments.
_exptl_absorpt_coefficient_mu     ?
_pd_char_atten_coef_mu_obs ?								
_exptl_crystal_density_diffrn 1.739

#==============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location
; ?
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;

_diffrn_ambient_temperature       298             
_diffrn_source_target             STOE
_diffrn_source_type               STOE
_diffrn_radiation_type            'Cu K\a~1~'       
_diffrn_measurement_device_type   'STOE Stadi-P'       
_diffrn_detector                  STOE      
_diffrn_detector_type             'lin psd'
_diffrn_radiation_source   	  'X-ray tube'
_exptl_crystal_F_000        	  ?	    			    

_pd_meas_scan_method              step       


_diffrn_radiation_wavelength      1.540598        
_diffrn_radiation_monochromator   'primary focussing, Ge 111'   

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points         7700
_pd_meas_2theta_range_min         3        
_pd_meas_2theta_range_max         79.99       
_pd_meas_2theta_range_inc         0.01       

_cell_measurement_temperature     298


#==============================================================================
# 8. REFINEMENT DATA

# Use the next field to give any special details about the fitting of the
# powder pattern.


_pd_proc_ls_profile_function      
;
modified spherical harmonics(Coelho, 2018)
;        
_pd_proc_ls_background_function   'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr      'no correction'     


_pd_proc_ls_prof_R_factor         0.02996       
_pd_proc_ls_prof_wR_factor        0.03925     
_pd_proc_ls_prof_wR_expected      0.03248       
_refine_ls_R_I_factor             0.9634	  



_refine_ls_matrix_type            fullcycle        	
_refine_ls_weighting_scheme       sigma        		
_refine_ls_weighting_details      w=1/σ(Yobs)²	
_refine_ls_hydrogen_treatment     'mixed'        	
_refine_ls_extinction_method      'none'        	
_refine_ls_extinction_coef        ?         		
_refine_ls_number_parameters      85     		
_refine_ls_number_restraints      29      		
_refine_ls_number_constraints     2		
_refine_ls_number_reflns	?			
     

_refine_ls_goodness_of_fit_all     1.208    
      
_refine_ls_restrained_S_all       ?        
_refine_ls_restrained_S_obs       ?
_refine_ls_shift/su_max           ?        
_refine_ls_shift/su_mean          ?

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min         4        
_pd_proc_2theta_range_max         79.99        
_pd_proc_2theta_range_inc         0.01               
_pd_proc_info_excluded_regions    'none'
								 
				
# The following items are used to identify the programs used.

_computing_molecular_graphics   'MERCURY (Macrea et al.)'
_computing_structure_refinement   'TOPAS (Coelho, 2018)'
_computing_structure_solution   'DASH (David et al., 2004)'
_computing_data_reduction   'DASH (David et al., 2004)'
_computing_cell_refinement   'DASH (David  et al. , 2004)'
_computing_data_collection   'STOE WINXPOW (STOE & Cie GmbH, 2004)'

# start Validation Reply Form
_vrf_PUBL012_GLOBAL
;
PROBLEM: _publ_section_abstract is missing.
RESPONSE: Abstract will be given later.
;
_vrf_PLAT802_CuCl23-cypy2
;
PROBLEM: CIF Input Record(s) with more than 80 Characters   
RESPONSE: The structure was solved from powder data.
;
_vrf_PLAT860_CuCl23-cypy2
;
PROBLEM: Number of Least-Squares Restraints: 29.   
RESPONSE: The structure was solved from powder data.
;
_vrf_PLAT920_CuCl23-cypy2
;
PROBLEM: Theta(Max)  in CIF and FCF Differ by 0.22 Degrees.
RESPONSE: X-ray powder data, FCF calculated by program TOPAS (Coelho, 2018).
;
_vrf_PLAT962_CuCl23-cypy2
;
PROBLEM: Number of Input Relections with Sigma(Fo^2) =  0         56       
RESPONSE: The structure was solved from powder data.
;
_vrf_PLAT971_CuCl23-cypy2
;
PROBLEM: Check Calcd Resid. Dens.  
RESPONSE: The structure was solved from powder data.
;
_vrf_PLAT972_CuCl23-cypy2
;
PROBLEM: Check Calcd Resid. Dens. 
RESPONSE: The structure was solved from powder data.
;
_vrf_PLAT974_CuCl23-cypy2
;
PROBLEM: Check Calcd Negative Resid. Density 
RESPONSE: The structure was solved from powder data.
;
_vrf_PLAT977_CuCl23-cypy2
;
PROBLEM: Check Negative Difference Density on H7 and other atoms.
RESPONSE: The structure was solved from powder data.
;
_vrf_PLAT978_CuCl23-cypy2
;
PROBLEM: Number C-C Bonds with Positive Residual Density.
RESPONSE: The structure was solved from powder data.
;
# end Validation Reply Form
