data_CuCl2(3-cypy)1

_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)1]n was prepared by thermal decomposition of [CuCl2(3cypy)2]n at around 230°C. 
;
_publ_section_exptl_refinement
;
The first 20 peaks were selected for indexing in DASH (David et al. , 2004) 
which resulted in a monoclinic unit cell with Z = 2. 
Structure solution was then carried out using simulated annealing with DASH (David et al. , 2004).  
The molecular fragment (CuCl2(3cypy)1) was restricted to rotate around the Cu atom.
Rietveld refinement was carried out with TOPAS (Coelho, 2018). 
All C-C and C-H angels of the pyridine ring were restrained to be 120°. 
Thermal parameters of hydrogen atoms were constrained to be 1.2 times of those of the non-hydrogen atoms.
;

_chemical_name_mineral ??
_cell_length_a  3.775299(81)
_cell_length_b  13.93110(36)
_cell_length_c  15.68492(30)
_cell_angle_alpha 90
_cell_angle_beta  96.1139(29)
_cell_angle_gamma 90
_cell_volume 820.242(32)
_cell_formula_units_Z 4
_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

N1 N   0 0.35437(47) -0.20760(12) 0.10262(11) 1 4.06(22)     0.05138
Cu2 Cu   0 0.33463(83) -0.11322(31) 0.00444(37) 1 4.06(22)     0.05138
C3 C   0 0.43290(52) -0.29831(15) 0.08493(12) 1 4.06(22)     0.05138
C4 C   0 0.28814(55) -0.17755(16) 0.18065(12) 1 4.06(22)     0.05138
Cl5 Cl   0 0.7233(26) -0.01032(84) 0.09116(31) 1 4.06(22)     0.05138
Cl6 Cl   0 0.8705(28) -0.19022(71) -0.06539(44) 1 4.06(22)     0.05138
C7 C   0 0.44875(59) -0.36673(16) 0.14850(12) 1 4.06(22)     0.05138
H8 H   0 0.4804(37) -0.31608(98) 0.02626(88) 1 4.87(27)     0.06165
C9 C   0 0.30224(56) -0.24539(15) 0.24664(13) 1 4.06(22)     0.05138
H10 H   0 0.2319(42) -0.1075(11) 0.19000(83) 1 4.87(27)     0.06165
C11 C   0 0.53137(61) -0.46489(14) 0.13027(17) 1 4.06(22)     0.05138
C12 C   0 0.38244(54) -0.33949(14) 0.22977(11) 1 4.06(22)     0.05138
H13 H   0 0.2586(40) -0.22864(97) 0.30647(84) 1 4.87(27)     0.06165
N14 N   0 0.5938(16) -0.54310(15) 0.11622(37) 1 4.06(22)     0.05138
H15 H   0 0.3901(45) -0.3864(10) 0.27671(78) 1 4.87(27)     0.06165

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
 

 N1      Cu2     2.0202(55)      . ?
 N1      C3      1.3340(27)      . ?
 N1      C4      1.3420(27)      . ?
 Cu2     Cl5     2.373(10)      . ?
 Cu2     Cl6     2.630(11)      . ?
 C3      C7      1.3761(28)      . ?
 C3      H8      0.988(14)		 . ?
 C4      C9      1.3984(29)      . ?
 C4      H10     1.013(15)       . ?
 C7      C11     1.4381(30)       . ?
 C7      C12     1.3782(27)       . ?
 C9      C12     1.3774(29)        . ?
 C9      H13     0.998(14)       . ?
 C11     N14     1.1412(34)       . ?
 C12     H15 	 0.982(13)		. ?
 
 
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 
 
 
 Cu2     N1      C3     116.67(19)       .  .  ?
 Cu2     N1      C4     119.79(20)       .  .  ?
 C3      N1      C4     123.53(18)       .  .  ?
 N1      Cu2     Cl5     89.2(3)        .  .  ?
 N1      Cu2     Cl6     94.8(2)       .  .  ?
 Cl5     Cu2     Cl6     91.66(32)        .  .  ?
 N1      C3      C7     119.92(18)     .  .  ?
 N1      C3      H8     119.85(83)        .  .  ?
 C7      C3      H8     120.23(83)     .  .  ?
 N1      C4      C9     117.90(19)       .  .  ?
 N1      C4      H10    119.66(77)        .  .  ?
 C9      C4      H10    122.44(76)        .  .  ?
 C3      C7      C11    120.54(19)        .  .  ?
 C3      C7      C12    118.78(20)      .  .  ?
 C11     C7      C12    120.68(20)       .  .  ?
 C4      C9      C12    119.54(18)        .  .  ?
 C4      C9      H13    122.75(78)      .  .  ?
 C12     C9      H13    117.72(78)        .  .  ?
 C7      C11     N14    179.26(45)        .  .  ?
 C7      C12     C9     120.33(18)        .  .  ?
 C7      C12     H15    121.10(87)          . . ?                  
 C9      C12     H15    118.57(85)		. . ?

 
 _chemical_name_systematic                  
; 
catena-dichloro-(3-cyanopyridine)cuprat(II)
;				  
_chemical_name_common             'catena-dichloro-(3-cyanopyridine)cuprat(II)'		 
_chemical_formula_iupac           'C6 H4 Cl2 Cu N2 '				 
_chemical_formula_moiety          'C6 H4 Cl2 Cu N2 '				 
_chemical_formula_structural      'C6 H4 Cl2 Cu N2 '				 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C6 H4 Cl2 Cu N2 '
_chemical_formula_weight          238.56 
_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 placed in a 0.7 mm diameter borosilicate 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 1.932

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

# 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         7540
_pd_meas_2theta_range_min         3        
_pd_meas_2theta_range_max         78.39       
_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         0.03327       
_pd_proc_ls_prof_wR_factor        0.04453     
_pd_proc_ls_prof_wR_expected      0.03037       
_refine_ls_R_I_factor             1.0574  



_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      90     		
_refine_ls_number_restraints      29      		
_refine_ls_number_constraints     2		
_refine_ls_number_reflns	?			
     

_refine_ls_goodness_of_fit_all     1.466  
      
_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         3        
_pd_proc_2theta_range_max         78.39        
_pd_proc_2theta_range_inc         0.01               
_pd_proc_info_excluded_regions    '8.8-9.2 , 16.40-16.74 , 17.53-17.85 , 19-19.24'
								 
				
# 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_PLAT004_CuCl23-cypy1
;
PROBLEM: Polymeric Structure Found with Maximum Dimension   
RESPONSE: The structure is polymeric.
;
_vrf_PLAT802_CuCl23-cypy1
;
PROBLEM: CIF Input Record(s) with more than 80 Characters   
RESPONSE: The structure was solved from powder data.
;
_vrf_PLAT860_CuCl23-cypy1
;
PROBLEM: Number of Least-Squares Restraints: 29.   
RESPONSE: The structure was solved from powder data.
;
_vrf_PLAT920_CuCl23-cypy1
;
PROBLEM: Theta(Max)  in CIF and FCF Differ by 0.92 Degrees.
RESPONSE: X-ray powder data, FCF calculated by program TOPAS (Coelho, 2018).
;
_vrf_PLAT962_CuCl23-cypy1
;
PROBLEM: Number of Input Relections with Sigma(Fo^2) =  0         56       
RESPONSE: The structure was solved from powder data.
;
_vrf_PLAT971_CuCl23-cypy1
;
PROBLEM: Check Calcd Resid. Dens.  
RESPONSE: The structure was solved from powder data.
;
_vrf_PLAT972_CuCl23-cypy1
;
PROBLEM: Check Calcd Resid. Dens. 
RESPONSE: The structure was solved from powder data.
;
_vrf_PLAT974_CuCl23-cypy1
;
PROBLEM: Check Calcd Negative Resid. Density 
RESPONSE: The structure was solved from powder data.
;
_vrf_PLAT977_CuCl23-cypy1
;
PROBLEM: Check Negative Difference Density on H7 and other atoms.
RESPONSE: The structure was solved from powder data.
;
_vrf_PLAT978_CuCl23-cypy1
;
PROBLEM: Number C-C Bonds with Positive Residual Density.
RESPONSE: The structure was solved from powder data.
;
# end Validation Reply Form
