#------------------------------------------------------------------------------
#$Date: 2017-05-10 04:39:17 +0300 (Wed, 10 May 2017) $
#$Revision: 196605 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/82/7228255.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7228255
loop_
_publ_author_name
'Housecroft, Catherine E.'
'Constable, Edwin C.'
'Klein, Maximilian'
'Neuburger, Markus'
'Prescimone, Alessandro'
_publ_section_title
;
 What a difference a tail makes: 2D→ 2D parallel
 interpenetration of sheets to interpenetrated nbo networks using
 ditopic-4,2':6',4''-terpyridine ligands
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00686A
_journal_year                    2017
_chemical_formula_moiety         'C48 H48 Cl4 N6 O2 Zn2'
_chemical_formula_sum            'C48 H48 Cl4 N6 O2 Zn2'
_chemical_formula_weight         1013.52
_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_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2017-03-30 deposited with the CCDC.
2017-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.737(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.4985(9)
_cell_length_b                   11.6491(3)
_cell_length_c                   23.7457(10)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    123
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     5667.6(4)
_computing_cell_refinement       'STOE X-AREA (Stoe & Cie 2011)'
_computing_data_collection       'STOE X-AREA (Stoe & Cie 2011)'
_computing_data_reduction        'STOE X-RED (Stoe & Cie 1996)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      123
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            95099
_diffrn_reflns_theta_full        53.851
_diffrn_reflns_theta_max         56.095
_diffrn_reflns_theta_min         3.240
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           2.860
_diffrn_source_power             0.200
_diffrn_source_voltage           70
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.036
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2087.991
_exptl_crystal_recrystallization_method
; 
 
;
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.78
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8726
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3189
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.0009057
_refine_ls_shift/su_mean         0.0000313
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 1.58 1.37 1.56 0.413 0.410 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0578
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0510
_reflns_limit_h_max              25
_reflns_limit_h_min              -25
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                3189
_reflns_number_total             5516
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0451
_oxford_refine_ls_scale          0.1956(4)
_oxford_reflns_number_all        5490
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            c7ce00686a2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7228255
_platon_squeeze_void_probe_radius 1.20
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
x,-y,z+1/2
-x,y,-z+1/2
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
Zn1 Zn 0.78646(3) 0.68434(4) 0.16293(2) 0.0636 1.0000 Uani .
Cl1 Cl 0.77330(6) 0.85167(9) 0.11988(4) 0.0797 1.0000 Uani .
Cl2 Cl 0.88431(5) 0.60505(9) 0.18260(4) 0.0727 1.0000 Uani .
N1 N 0.74279(16) 0.5690(3) 0.11024(12) 0.0599 1.0000 Uani .
N2 N 0.68936(14) 0.3286(2) -0.05931(12) 0.0521 1.0000 Uani .
N3 N 0.74093(17) 0.3044(2) -0.26235(12) 0.0618 1.0000 Uani .
O1 O 0.51507(12) -0.2316(2) -0.02109(11) 0.0648 1.0000 Uani .
C1 C 0.7131(2) 0.4746(3) 0.12831(15) 0.0634 1.0000 Uani .
C2 C 0.68842(19) 0.3921(3) 0.09263(15) 0.0608 1.0000 Uani .
C3 C 0.69534(17) 0.4048(3) 0.03442(14) 0.0542 1.0000 Uani .
C4 C 0.72690(19) 0.5018(3) 0.01617(15) 0.0606 1.0000 Uani .
C5 C 0.7492(2) 0.5814(3) 0.05452(15) 0.0642 1.0000 Uani .
C6 C 0.66860(17) 0.3199(3) -0.00621(14) 0.0533 1.0000 Uani .
C7 C 0.62255(18) 0.2395(3) 0.00884(14) 0.0568 1.0000 Uani .
C8 C 0.59736(17) 0.1639(3) -0.03070(15) 0.0545 1.0000 Uani .
C9 C 0.62023(17) 0.1708(3) -0.08539(14) 0.0554 1.0000 Uani .
C10 C 0.66560(17) 0.2549(3) -0.09795(14) 0.0516 1.0000 Uani .
C11 C 0.7596(2) 0.3696(3) -0.21862(17) 0.0739 1.0000 Uani .
C12 C 0.7358(2) 0.3564(4) -0.16558(16) 0.0711 1.0000 Uani .
C13 C 0.69006(18) 0.2707(3) -0.15585(14) 0.0536 1.0000 Uani .
C14 C 0.6707(2) 0.2029(3) -0.20131(15) 0.0632 1.0000 Uani .
C15 C 0.6970(2) 0.2213(3) -0.25309(16) 0.0643 1.0000 Uani .
C16 C 0.54662(18) 0.0799(3) -0.01546(14) 0.0565 1.0000 Uani .
C17 C 0.55480(18) -0.0359(3) -0.02786(15) 0.0590 1.0000 Uani .
C18 C 0.50896(18) -0.1165(3) -0.01279(15) 0.0573 1.0000 Uani .
C19 C 0.5715(2) -0.2738(3) -0.0491(2) 0.0724 1.0000 Uani .
C20 C 0.5654(2) -0.4022(3) -0.05407(19) 0.0717 1.0000 Uani .
C21 C 0.5062(2) -0.4439(3) -0.0862(2) 0.0764 1.0000 Uani .
C22 C 0.5079(3) -0.5721(4) -0.0977(2) 0.0844 1.0000 Uani .
C23 C 0.4425(4) -0.6211(5) -0.1206(3) 0.1150 1.0000 Uani .
C24 C 0.4461(5) -0.7481(6) -0.1338(5) 0.1635 1.0000 Uani .
H11 H 0.7106 0.4640 0.1670 0.0790 1.0000 Uiso R
H21 H 0.6661 0.3298 0.1069 0.0741 1.0000 Uiso R
H41 H 0.7335 0.5128 -0.0223 0.0790 1.0000 Uiso R
H51 H 0.7700 0.6472 0.0421 0.0750 1.0000 Uiso R
H71 H 0.6072 0.2381 0.0451 0.0711 1.0000 Uiso R
H91 H 0.6044 0.1212 -0.1134 0.0700 1.0000 Uiso R
H111 H 0.7896 0.4277 -0.2255 0.0851 1.0000 Uiso R
H121 H 0.7495 0.4038 -0.1356 0.0900 1.0000 Uiso R
H141 H 0.6400 0.1456 -0.1968 0.0741 1.0000 Uiso R
H151 H 0.6840 0.1746 -0.2829 0.0781 1.0000 Uiso R
H171 H 0.5914 -0.0595 -0.0468 0.0710 1.0000 Uiso R
H191 H 0.5732 -0.2412 -0.0866 0.0930 1.0000 Uiso R
H192 H 0.6106 -0.2533 -0.0273 0.0930 1.0000 Uiso R
H201 H 0.6036 -0.4317 -0.0719 0.0860 1.0000 Uiso R
H202 H 0.5635 -0.4326 -0.0163 0.0860 1.0000 Uiso R
H211 H 0.5033 -0.4032 -0.1215 0.0960 1.0000 Uiso R
H212 H 0.4679 -0.4277 -0.0650 0.0960 1.0000 Uiso R
H221 H 0.5164 -0.6131 -0.0629 0.1050 1.0000 Uiso R
H222 H 0.5422 -0.5877 -0.1237 0.1049 1.0000 Uiso R
H231 H 0.4339 -0.5807 -0.1554 0.1510 1.0000 Uiso R
H232 H 0.4080 -0.6050 -0.0948 0.1510 1.0000 Uiso R
H241 H 0.4036 -0.7759 -0.1450 0.2220 1.0000 Uiso R
H242 H 0.4761 -0.7614 -0.1635 0.2220 1.0000 Uiso R
H243 H 0.4612 -0.7860 -0.1001 0.2220 1.0000 Uiso R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0137 0.0067 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3281 0.5435 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0241 0.0134 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0389 0.0241 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Zn -2.7469 0.5280 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097
1.3041 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 5_565 Zn1 Cl1 . 107.06(9) yes
N3 5_565 Zn1 Cl2 . 106.02(10) yes
Cl1 . Zn1 Cl2 . 123.64(5) yes
N3 5_565 Zn1 N1 . 112.07(12) yes
Cl1 . Zn1 N1 . 104.68(9) yes
Cl2 . Zn1 N1 . 103.35(9) yes
Zn1 . N1 C1 . 123.1(2) yes
Zn1 . N1 C5 . 118.9(3) yes
C1 . N1 C5 . 117.7(3) yes
C6 . N2 C10 . 118.4(3) yes
Zn1 5_564 N3 C11 . 120.9(2) yes
Zn1 5_564 N3 C15 . 121.1(2) yes
C11 . N3 C15 . 117.4(3) yes
C18 . O1 C19 . 118.8(3) yes
N1 . C1 C2 . 122.9(3) yes
N1 . C1 H11 . 117.8 no
C2 . C1 H11 . 119.2 no
C1 . C2 C3 . 119.3(3) yes
C1 . C2 H21 . 120.0 no
C3 . C2 H21 . 120.6 no
C2 . C3 C4 . 117.3(3) yes
C2 . C3 C6 . 121.9(3) yes
C4 . C3 C6 . 120.8(3) yes
C3 . C4 C5 . 119.8(3) yes
C3 . C4 H41 . 120.1 no
C5 . C4 H41 . 120.1 no
C4 . C5 N1 . 122.9(3) yes
C4 . C5 H51 . 119.7 no
N1 . C5 H51 . 117.4 no
C3 . C6 N2 . 116.2(3) yes
C3 . C6 C7 . 121.8(3) yes
N2 . C6 C7 . 122.0(3) yes
C6 . C7 C8 . 120.1(3) yes
C6 . C7 H71 . 120.3 no
C8 . C7 H71 . 119.6 no
C7 . C8 C9 . 118.0(3) yes
C7 . C8 C16 . 120.5(3) yes
C9 . C8 C16 . 121.5(3) yes
C8 . C9 C10 . 119.0(3) yes
C8 . C9 H91 . 120.6 no
C10 . C9 H91 . 120.4 no
C9 . C10 N2 . 122.5(3) yes
C9 . C10 C13 . 122.1(3) yes
N2 . C10 C13 . 115.4(3) yes
N3 . C11 C12 . 123.3(4) yes
N3 . C11 H111 . 117.0 no
C12 . C11 H111 . 119.7 no
C11 . C12 C13 . 119.4(4) yes
C11 . C12 H121 . 121.6 no
C13 . C12 H121 . 118.9 no
C10 . C13 C12 . 119.2(3) yes
C10 . C13 C14 . 123.5(3) yes
C12 . C13 C14 . 117.2(3) yes
C13 . C14 C15 . 119.8(3) yes
C13 . C14 H141 . 119.9 no
C15 . C14 H141 . 120.2 no
C14 . C15 N3 . 122.8(4) yes
C14 . C15 H151 . 118.6 no
N3 . C15 H151 . 118.6 no
C8 . C16 C18 2_655 120.1(3) yes
C8 . C16 C17 . 119.9(3) yes
C18 2_655 C16 C17 . 120.0(3) yes
C16 . C17 C18 . 121.1(3) yes
C16 . C17 H171 . 119.6 no
C18 . C17 H171 . 119.3 no
C16 2_655 C18 C17 . 118.9(3) yes
C16 2_655 C18 O1 . 116.6(3) yes
C17 . C18 O1 . 124.4(3) yes
O1 . C19 C20 . 108.0(3) yes
O1 . C19 H191 . 110.1 no
C20 . C19 H191 . 108.8 no
O1 . C19 H192 . 109.3 no
C20 . C19 H192 . 110.6 no
H191 . C19 H192 . 110.1 no
C19 . C20 C21 . 115.3(4) yes
C19 . C20 H201 . 108.7 no
C21 . C20 H201 . 108.5 no
C19 . C20 H202 . 107.3 no
C21 . C20 H202 . 107.5 no
H201 . C20 H202 . 109.5 no
C20 . C21 C22 . 112.9(4) yes
C20 . C21 H211 . 108.2 no
C22 . C21 H211 . 109.1 no
C20 . C21 H212 . 109.3 no
C22 . C21 H212 . 108.1 no
H211 . C21 H212 . 109.3 no
C21 . C22 C23 . 113.8(4) yes
C21 . C22 H221 . 109.6 no
C23 . C22 H221 . 104.5 no
C21 . C22 H222 . 108.7 no
C23 . C22 H222 . 110.4 no
H221 . C22 H222 . 109.8 no
C22 . C23 C24 . 112.8(5) yes
C22 . C23 H231 . 104.7 no
C24 . C23 H231 . 107.9 no
C22 . C23 H232 . 110.5 no
C24 . C23 H232 . 111.3 no
H231 . C23 H232 . 109.3 no
C23 . C24 H241 . 109.8 no
C23 . C24 H242 . 110.3 no
H241 . C24 H242 . 109.8 no
C23 . C24 H243 . 107.0 no
H241 . C24 H243 . 110.1 no
H242 . C24 H243 . 109.9 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 N3 5_565 2.034(3) yes
Zn1 Cl1 . 2.2137(11) yes
Zn1 Cl2 . 2.2445(12) yes
Zn1 N1 . 2.026(3) yes
N1 C1 . 1.334(5) yes
N1 C5 . 1.341(4) yes
N2 C6 . 1.347(4) yes
N2 C10 . 1.337(5) yes
N3 C11 . 1.333(5) yes
N3 C15 . 1.344(5) yes
O1 C18 . 1.361(4) yes
O1 C19 . 1.439(4) yes
C1 C2 . 1.368(6) yes
C1 H11 . 0.929 no
C2 C3 . 1.402(5) yes
C2 H21 . 0.928 no
C3 C4 . 1.379(5) yes
C3 C6 . 1.475(5) yes
C4 C5 . 1.368(6) yes
C4 H41 . 0.936 no
C5 H51 . 0.930 no
C6 C7 . 1.385(5) yes
C7 C8 . 1.376(6) yes
C7 H71 . 0.927 no
C8 C9 . 1.396(4) yes
C8 C16 . 1.481(5) yes
C9 C10 . 1.390(5) yes
C9 H91 . 0.931 no
C10 C13 . 1.489(4) yes
C11 C12 . 1.373(5) yes
C11 H111 . 0.932 no
C12 C13 . 1.394(5) yes
C12 H121 . 0.936 no
C13 C14 . 1.385(5) yes
C14 C15 . 1.374(5) yes
C14 H141 . 0.927 no
C15 H151 . 0.925 no
C16 C18 2_655 1.406(5) yes
C16 C17 . 1.392(5) yes
C17 C18 . 1.384(5) yes
C17 H171 . 0.928 no
C19 C20 . 1.506(6) yes
C19 H191 . 0.969 no
C19 H192 . 0.970 no
C20 C21 . 1.494(7) yes
C20 H201 . 0.966 no
C20 H202 . 0.967 no
C21 C22 . 1.520(6) yes
C21 H211 . 0.964 no
C21 H212 . 0.964 no
C22 C23 . 1.541(9) yes
C22 H221 . 0.967 no
C22 H222 . 0.966 no
C23 C24 . 1.515(9) yes
C23 H231 . 0.964 no
C23 H232 . 0.965 no
C24 H241 . 0.958 no
C24 H242 . 0.961 no
C24 H243 . 0.958 no
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.276 0.250 350 68 ' '
2 0.000 0.276 0.750 349 68 ' '
3 0.500 0.224 0.250 350 68 ' '
4 0.500 -0.224 0.750 349 68 ' '
