#------------------------------------------------------------------------------
#$Date: 2016-02-05 01:23:53 +0200 (Fri, 05 Feb 2016) $
#$Revision: 176030 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/76/7037648.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_7037648
loop_
_publ_author_name
'Cametti, Massimo'
'Bargigia, Ilaria'
'Martí-Rujas, Javier'
_publ_section_title
;
 Dynamic single crystal to polycrystal transformation of a 1D-coordination
 polymer and its second harmonic generation.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1674
_journal_page_last               1678
_journal_paper_doi               10.1039/c5dt04283f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C32 H30 Cl6 I2 N4 Zn'
_chemical_formula_weight         1002.47
_chemical_name_systematic
; 
 ? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-12-04 deposited with the CCDC.
2015-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.329(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.7541(13)
_cell_length_b                   7.1001(5)
_cell_length_c                   28.463(2)
_cell_measurement_reflns_used    4723
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.47
_cell_measurement_theta_min      3.27
_cell_volume                     3789.6(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker X8 Prospector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            10881
_diffrn_reflns_theta_full        66.31
_diffrn_reflns_theta_max         66.31
_diffrn_reflns_theta_min         4.72
_exptl_absorpt_coefficient_mu    17.809
_exptl_absorpt_correction_T_max  0.5361
_exptl_absorpt_correction_T_min  0.4696
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            white-yellow
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.552
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3271
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0395P)²+51.3585P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1268
_reflns_number_gt                2975
_reflns_number_total             3271
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04283f2.cif
_cod_data_source_block           1_CHCl3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7037647--7037648.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7037648
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.5000 1.18932(17) 0.2500 0.0225(3) Uani 1 2 d S
I1 I 0.60619(2) 1.36653(7) 0.307691(19) 0.03576(17) Uani 1 1 d .
Cl1 Cl 0.90589(10) 0.1774(3) 0.06613(8) 0.0428(5) Uani 1 1 d .
Cl2 Cl 0.95161(10) 0.5654(3) 0.08511(7) 0.0396(4) Uani 1 1 d .
Cl3 Cl 1.02680(10) 0.3102(3) 0.03933(8) 0.0472(5) Uani 1 1 d .
N1 N 0.4554(3) 1.0014(8) 0.2869(2) 0.0242(12) Uani 1 1 d .
C3 C 0.3896(4) 1.0238(10) 0.2917(3) 0.0277(15) Uani 1 1 d .
H3 H 0.3653 1.1394 0.2812 0.033 Uiso 1 1 calc R
C4 C 0.3567(4) 0.8887(11) 0.3107(3) 0.0308(16) Uani 1 1 d .
H4 H 0.3108 0.9118 0.3135 0.037 Uiso 1 1 calc R
C5 C 0.3903(4) 0.7165(10) 0.3260(2) 0.0251(14) Uani 1 1 d .
C6 C 0.3575(4) 0.5621(10) 0.3463(2) 0.0259(14) Uani 1 1 d .
C7 C 0.4004(4) 0.4376(10) 0.3820(2) 0.0247(14) Uani 1 1 d .
H7 H 0.4507 0.4518 0.3925 0.030 Uiso 1 1 calc R
C8 C 0.3708(4) 0.2975(10) 0.4018(3) 0.0262(14) Uani 1 1 d .
H8 H 0.4007 0.2158 0.4259 0.031 Uiso 1 1 calc R
C9 C 0.2964(4) 0.2723(10) 0.3868(3) 0.0260(14) Uani 1 1 d .
C10 C 0.2545(4) 0.3915(12) 0.3514(3) 0.0355(17) Uani 1 1 d .
H10 H 0.2043 0.3737 0.3402 0.043 Uiso 1 1 calc R
C11 C 0.2837(4) 0.5361(11) 0.3317(3) 0.0314(16) Uani 1 1 d .
H11 H 0.2534 0.6188 0.3081 0.038 Uiso 1 1 calc R
C12 C 0.2637(4) 0.1244(10) 0.4090(3) 0.0264(14) Uani 1 1 d .
H12 H 0.2148 0.0956 0.3935 0.032 Uiso 1 1 calc R
N2 N 0.2970(3) 0.0345(8) 0.4473(2) 0.0253(12) Uani 1 1 d .
C14 C 0.2564(3) -0.1086(10) 0.4638(3) 0.0249(14) Uani 1 1 d .
H14 H 0.2079 -0.1186 0.4388 0.030 Uiso 1 1 calc R
C15 C 0.2932(4) -0.2980(9) 0.4679(3) 0.0251(14) Uani 1 1 d .
H15A H 0.3423 -0.2883 0.4912 0.030 Uiso 1 1 calc R
H15B H 0.2963 -0.3350 0.4351 0.030 Uiso 1 1 calc R
C16 C 0.2519(4) -0.4490(10) 0.4863(3) 0.0257(14) Uani 1 1 d .
H16A H 0.2042 -0.4663 0.4617 0.031 Uiso 1 1 calc R
H16B H 0.2776 -0.5705 0.4901 0.031 Uiso 1 1 calc R
C17 C 0.4582(4) 0.6962(11) 0.3215(2) 0.0280(15) Uani 1 1 d .
H17 H 0.4835 0.5816 0.3314 0.034 Uiso 1 1 calc R
C18 C 0.4885(3) 0.8367(10) 0.3031(2) 0.0260(14) Uani 1 1 d .
H18 H 0.5354 0.8187 0.3016 0.031 Uiso 1 1 calc R
C19 C 0.9427(4) 0.3730(12) 0.0441(3) 0.0342(17) Uani 1 1 d .
H19 H 0.9103 0.4095 0.0107 0.041 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 Zn1 N1 99.3(3) 2_655 .
N1 Zn1 I1 104.51(15) 2_655 .
N1 Zn1 I1 112.83(15) . .
N1 Zn1 I1 112.83(15) 2_655 2_655
N1 Zn1 I1 104.52(15) . 2_655
I1 Zn1 I1 120.92(5) . 2_655
C18 N1 C3 116.4(6) . .
C18 N1 Zn1 119.8(4) . .
C3 N1 Zn1 123.5(5) . .
N1 C3 C4 123.2(7) . .
N1 C3 H3 118.4 . .
C4 C3 H3 118.4 . .
C3 C4 C5 120.1(6) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
C4 C5 C17 116.0(7) . .
C4 C5 C6 123.2(6) . .
C17 C5 C6 120.7(6) . .
C11 C6 C7 117.7(7) . .
C11 C6 C5 121.8(6) . .
C7 C6 C5 120.5(6) . .
C8 C7 C6 121.1(6) . .
C8 C7 H7 119.4 . .
C6 C7 H7 119.4 . .
C7 C8 C9 120.8(6) . .
C7 C8 H8 119.6 . .
C9 C8 H8 119.6 . .
C10 C9 C8 118.2(7) . .
C10 C9 C12 120.6(6) . .
C8 C9 C12 121.2(6) . .
C9 C10 C11 121.6(7) . .
C9 C10 H10 119.2 . .
C11 C10 H10 119.2 . .
C10 C11 C6 120.6(7) . .
C10 C11 H11 119.7 . .
C6 C11 H11 119.7 . .
N2 C12 C9 123.6(6) . .
N2 C12 H12 118.2 . .
C9 C12 H12 118.2 . .
C12 N2 C14 116.2(6) . .
N2 C14 C15 110.1(5) . .
N2 C14 C16 109.9(5) . 7_546
C15 C14 C16 110.8(6) . 7_546
N2 C14 H14 108.7 . .
C15 C14 H14 108.7 . .
C16 C14 H14 108.7 7_546 .
C14 C15 C16 110.6(5) . .
C14 C15 H15A 109.5 . .
C16 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
C16 C15 H15B 109.5 . .
H15A C15 H15B 108.1 . .
C14 C16 C15 110.6(6) 7_546 .
C14 C16 H16A 109.5 7_546 .
C15 C16 H16A 109.5 . .
C14 C16 H16B 109.5 7_546 .
C15 C16 H16B 109.5 . .
H16A C16 H16B 108.1 . .
C18 C17 C5 121.0(7) . .
C18 C17 H17 119.5 . .
C5 C17 H17 119.5 . .
N1 C18 C17 123.1(6) . .
N1 C18 H18 118.4 . .
C17 C18 H18 118.4 . .
Cl3 C19 Cl2 110.2(4) . .
Cl3 C19 Cl1 109.3(4) . .
Cl2 C19 Cl1 109.8(4) . .
Cl3 C19 H19 109.2 . .
Cl2 C19 H19 109.2 . .
Cl1 C19 H19 109.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.060(6) 2_655
Zn1 N1 2.060(6) .
Zn1 I1 2.5521(8) .
Zn1 I1 2.5521(8) 2_655
Cl1 C19 1.771(8) .
Cl2 C19 1.769(8) .
Cl3 C19 1.766(7) .
N1 C18 1.348(9) .
N1 C3 1.357(9) .
C3 C4 1.363(10) .
C3 H3 0.9500 .
C4 C5 1.394(10) .
C4 H4 0.9500 .
C5 C17 1.394(10) .
C5 C6 1.480(10) .
C6 C11 1.396(10) .
C6 C7 1.411(9) .
C7 C8 1.362(10) .
C7 H7 0.9500 .
C8 C9 1.406(9) .
C8 H8 0.9500 .
C9 C10 1.376(11) .
C9 C12 1.475(10) .
C10 C11 1.379(11) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C12 N2 1.255(9) .
C12 H12 0.9500 .
N2 C14 1.461(8) .
C14 C15 1.516(9) .
C14 C16 1.533(9) 7_546
C14 H14 1.0000 .
C15 C16 1.536(9) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C14 1.533(9) 7_546
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.350(10) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 H19 1.0000 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 Zn1 N1 C18 34.4(4) 2_655 .
I1 Zn1 N1 C18 -75.7(5) . .
I1 Zn1 N1 C18 151.1(5) 2_655 .
N1 Zn1 N1 C3 -138.3(6) 2_655 .
I1 Zn1 N1 C3 111.6(5) . .
I1 Zn1 N1 C3 -21.6(6) 2_655 .
C18 N1 C3 C4 -1.3(10) . .
Zn1 N1 C3 C4 171.6(6) . .
N1 C3 C4 C5 -0.6(12) . .
C3 C4 C5 C17 1.2(10) . .
C3 C4 C5 C6 -179.0(7) . .
C4 C5 C6 C11 30.1(11) . .
C17 C5 C6 C11 -150.2(7) . .
C4 C5 C6 C7 -148.6(7) . .
C17 C5 C6 C7 31.1(10) . .
C11 C6 C7 C8 -0.2(11) . .
C5 C6 C7 C8 178.6(6) . .
C6 C7 C8 C9 0.3(11) . .
C7 C8 C9 C10 0.8(11) . .
C7 C8 C9 C12 -178.2(7) . .
C8 C9 C10 C11 -2.0(12) . .
C12 C9 C10 C11 177.0(7) . .
C9 C10 C11 C6 2.1(12) . .
C7 C6 C11 C10 -1.0(11) . .
C5 C6 C11 C10 -179.7(7) . .
C10 C9 C12 N2 -166.6(7) . .
C8 C9 C12 N2 12.4(11) . .
C9 C12 N2 C14 -179.3(6) . .
C12 N2 C14 C15 124.2(7) . .
C12 N2 C14 C16 -113.5(7) . 7_546
N2 C14 C15 C16 178.8(6) . .
C16 C14 C15 C16 57.0(8) 7_546 .
C14 C15 C16 C14 -56.9(8) . 7_546
C4 C5 C17 C18 -0.1(10) . .
C6 C5 C17 C18 -179.8(6) . .
C3 N1 C18 C17 2.5(10) . .
Zn1 N1 C18 C17 -170.7(5) . .
C5 C17 C18 N1 -1.9(11) . .
