#------------------------------------------------------------------------------
#$Date: 2015-10-09 11:09:46 +0300 (Fri, 09 Oct 2015) $
#$Revision: 161228 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/64/7036423.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_7036423
loop_
_publ_author_name
'Liu, Jian-Jun'
'Guan, Ying-Fang'
'Chen, Yong'
'Lin, Mei-Jin'
'Huang, Chang-Cang'
'Dai, Wen-Xin'
_publ_section_title
;
 The impact of lone pair-π interactions on photochromic properties in 1-D
 naphthalene diimide coordination networks.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17312
_journal_page_last               17317
_journal_paper_doi               10.1039/c5dt02970h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C24 H12 Br2 N4 O4 Zn'
_chemical_formula_sum            'C24 H12 Br2 N4 O4 Zn'
_chemical_formula_weight         645.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-07-16 deposited with the CCDC.
2015-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                108.73(3)
_cell_angle_beta                 93.80(3)
_cell_angle_gamma                112.58(3)
_cell_formula_units_Z            2
_cell_length_a                   12.002(2)
_cell_length_b                   12.170(2)
_cell_length_c                   14.130(3)
_cell_measurement_reflns_used    6014
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5398
_cell_measurement_theta_min      3.4514
_cell_volume                     1761.8(9)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Saturn724 (2x2 bin mode)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_laue_measured_fraction_full 0.980
_diffrn_reflns_laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14866
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_min         3.414
_exptl_absorpt_coefficient_mu    2.992
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
SQUEEZE removed 2.5 disordered NMP  molecules per formula unit. 
This value calculated based upon volume/count_electrons analysis and TG-MS analysis.
;
_refine_diff_density_max         1.769
_refine_diff_density_min         -1.951
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         7780
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1423P)²+1.9455P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2045
_refine_ls_wR_factor_ref         0.2181
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6148
_reflns_number_total             7780
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt02970h2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7036422--7036424.cif.
;
_cod_original_cell_volume        1761.7(8)
_cod_database_code               7036423
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn 0.15343(4) 0.34713(5) 0.29390(4) 0.02946(18) Uani 1 1 d . .
Br1 Br 0.11936(5) 0.36450(6) 0.46058(4) 0.04097(18) Uani 1 1 d . .
Br2 Br 0.11385(8) 0.14766(7) 0.16876(6) 0.0683(3) Uani 1 1 d . .
N1 N 0.0495(4) 0.4250(4) 0.2398(3) 0.0350(9) Uani 1 1 d . .
N2 N -0.2441(3) 0.4772(4) 0.1114(3) 0.0291(8) Uani 1 1 d . .
N3 N 0.3345(4) 0.4694(4) 0.3118(3) 0.0317(8) Uani 1 1 d . .
N4 N 0.7028(3) 0.7483(4) 0.4095(3) 0.0261(8) Uani 1 1 d . .
C1 C 0.0161(5) 0.3904(6) 0.1382(4) 0.0428(13) Uani 1 1 d . .
H1 H 0.0564 0.3500 0.0960 0.051 Uiso 1 1 calc R U
C2 C -0.0742(5) 0.4116(6) 0.0937(4) 0.0394(12) Uani 1 1 d . .
H2 H -0.0924 0.3898 0.0233 0.047 Uiso 1 1 calc R U
C3 C -0.1377(4) 0.4662(5) 0.1559(4) 0.0329(10) Uani 1 1 d . .
C4 C -0.1038(5) 0.5069(6) 0.2610(4) 0.0377(11) Uani 1 1 d . .
H4 H -0.1434 0.5471 0.3043 0.045 Uiso 1 1 calc R U
C5 C -0.0077(5) 0.4850(5) 0.2992(4) 0.0382(11) Uani 1 1 d . .
H5 H 0.0179 0.5137 0.3698 0.046 Uiso 1 1 calc R U
C6 C -0.3592(4) 0.4037(5) 0.1245(4) 0.0324(10) Uani 1 1 d . .
C7 C -0.4665(4) 0.4130(5) 0.0762(3) 0.0293(9) Uani 1 1 d . .
C8 C -0.4484(4) 0.4948(4) 0.0222(3) 0.0263(9) Uani 1 1 d . .
C9 C -0.3293(4) 0.5724(5) 0.0149(3) 0.0271(9) Uani 1 1 d . .
C10 C -0.2196(4) 0.5649(5) 0.0627(4) 0.0300(10) Uani 1 1 d . .
C11 C -0.3131(4) 0.6556(5) -0.0353(4) 0.0319(10) Uani 1 1 d . .
H11 H -0.2341 0.7073 -0.0386 0.038 Uiso 1 1 calc R U
C12 C -0.5835(4) 0.3380(5) 0.0814(4) 0.0318(10) Uani 1 1 d . .
H12 H -0.5945 0.2823 0.1158 0.038 Uiso 1 1 calc R U
C13 C 0.4227(4) 0.4467(4) 0.3550(4) 0.0303(10) Uani 1 1 d . .
H13 H 0.4004 0.3700 0.3652 0.036 Uiso 1 1 calc R U
C14 C 0.5458(4) 0.5351(5) 0.3846(4) 0.0315(10) Uani 1 1 d . .
H14 H 0.6061 0.5178 0.4133 0.038 Uiso 1 1 calc R U
C15 C 0.5761(4) 0.6476(4) 0.3707(4) 0.0292(9) Uani 1 1 d . .
C16 C 0.4898(5) 0.6671(5) 0.3189(5) 0.0408(12) Uani 1 1 d . .
H16 H 0.5120 0.7402 0.3032 0.049 Uiso 1 1 calc R U
C17 C 0.3680(5) 0.5746(5) 0.2903(5) 0.0424(13) Uani 1 1 d . .
H17 H 0.3083 0.5868 0.2551 0.051 Uiso 1 1 calc R U
C18 C 0.7351(4) 0.8248(4) 0.5122(4) 0.0284(9) Uani 1 1 d . .
C19 C 0.8615(4) 0.9311(4) 0.5507(4) 0.0283(9) Uani 1 1 d . .
C20 C 0.9411(4) 0.9507(4) 0.4817(3) 0.0247(9) Uani 1 1 d . .
C21 C 0.9008(4) 0.8694(5) 0.3773(4) 0.0310(10) Uani 1 1 d . .
C22 C 0.7754(4) 0.7651(5) 0.3370(4) 0.0323(10) Uani 1 1 d . .
C23 C 0.9793(5) 0.8905(5) 0.3119(4) 0.0381(12) Uani 1 1 d . .
H23 H 0.9523 0.8386 0.2426 0.046 Uiso 1 1 calc R U
C24 C 0.9012(5) 1.0113(5) 0.6521(4) 0.0376(11) Uani 1 1 d . .
H24 H 0.8482 0.9999 0.6968 0.045 Uiso 1 1 calc R U
O1 O -0.1152(3) 0.6313(4) 0.0627(3) 0.0365(8) Uani 1 1 d . .
O2 O -0.3682(3) 0.3355(4) 0.1736(3) 0.0438(9) Uani 1 1 d . .
O3 O 0.7327(3) 0.6958(4) 0.2480(3) 0.0434(9) Uani 1 1 d . .
O4 O 0.6619(3) 0.8023(3) 0.5674(3) 0.0369(8) Uani 1 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
N3 Zn1 N1 105.74(16) . .
N3 Zn1 Br2 108.06(13) . .
N1 Zn1 Br2 108.95(13) . .
N3 Zn1 Br1 106.69(13) . .
N1 Zn1 Br1 105.70(12) . .
Br2 Zn1 Br1 120.75(4) . .
C5 N1 C1 117.6(4) . .
C5 N1 Zn1 122.1(3) . .
C1 N1 Zn1 118.7(3) . .
C6 N2 C10 126.1(4) . .
C6 N2 C3 117.4(4) . .
C10 N2 C3 116.4(4) . .
C17 N3 C13 118.9(4) . .
C17 N3 Zn1 123.0(3) . .
C13 N3 Zn1 117.9(3) . .
C18 N4 C22 126.4(4) . .
C18 N4 C15 116.6(4) . .
C22 N4 C15 116.8(4) . .
N1 C1 C2 123.3(5) . .
C1 C2 C3 118.3(5) . .
C2 C3 C4 120.2(4) . .
C2 C3 N2 120.4(4) . .
C4 C3 N2 119.4(4) . .
C3 C4 C5 117.1(5) . .
N1 C5 C4 123.4(5) . .
O2 C6 N2 120.2(4) . .
O2 C6 C7 123.1(4) . .
N2 C6 C7 116.6(4) . .
C12 C7 C8 120.5(4) . .
C12 C7 C6 119.7(4) . .
C8 C7 C6 119.7(4) . .
C7 C8 C9 121.8(4) . .
C7 C8 C8 119.3(5) . 2_465
C9 C8 C8 118.8(5) . 2_465
C11 C9 C8 120.9(4) . .
C11 C9 C10 119.5(4) . .
C8 C9 C10 119.6(4) . .
O1 C10 N2 120.8(4) . .
O1 C10 C9 123.2(4) . .
N2 C10 C9 115.9(4) . .
C9 C11 C12 119.7(4) . 2_465
C7 C12 C11 120.7(4) . 2_465
N3 C13 C14 121.6(4) . .
C15 C14 C13 118.3(4) . .
C14 C15 C16 120.6(4) . .
C14 C15 N4 120.1(4) . .
C16 C15 N4 119.3(4) . .
C15 C16 C17 118.1(5) . .
N3 C17 C16 121.9(5) . .
O4 C18 N4 120.2(4) . .
O4 C18 C19 123.0(4) . .
N4 C18 C19 116.8(4) . .
C24 C19 C20 120.0(4) . .
C24 C19 C18 120.4(4) . .
C20 C19 C18 119.6(4) . .
C20 C20 C21 120.4(5) 2_776 .
C20 C20 C19 119.2(5) 2_776 .
C21 C20 C19 120.4(4) . .
C23 C21 C20 119.3(4) . .
C23 C21 C22 119.6(4) . .
C20 C21 C22 121.1(4) . .
O3 C22 N4 119.5(4) . .
O3 C22 C21 124.7(5) . .
N4 C22 C21 115.7(4) . .
C21 C23 C24 120.9(5) . 2_776
C19 C24 C23 120.1(4) . 2_776
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N3 2.050(4) .
Zn1 N1 2.070(4) .
Zn1 Br2 2.3434(14) .
Zn1 Br1 2.3734(9) .
N1 C5 1.332(7) .
N1 C1 1.344(7) .
N2 C6 1.391(6) .
N2 C10 1.399(6) .
N2 C3 1.456(5) .
N3 C17 1.328(6) .
N3 C13 1.348(6) .
N4 C18 1.379(6) .
N4 C22 1.402(6) .
N4 C15 1.464(6) .
C1 C2 1.365(7) .
C2 C3 1.377(7) .
C3 C4 1.382(7) .
C4 C5 1.393(6) .
C6 O2 1.223(6) .
C6 C7 1.477(6) .
C7 C12 1.373(7) .
C7 C8 1.402(6) .
C8 C9 1.410(6) .
C8 C8 1.418(8) 2_465
C9 C11 1.375(6) .
C9 C10 1.488(6) .
C10 O1 1.202(6) .
C11 C12 1.403(6) 2_465
C12 C11 1.403(6) 2_465
C13 C14 1.387(6) .
C14 C15 1.358(6) .
C15 C16 1.365(6) .
C16 C17 1.390(7) .
C18 O4 1.224(6) .
C18 C19 1.484(6) .
C19 C24 1.374(7) .
C19 C20 1.420(6) .
C20 C20 1.382(8) 2_776
C20 C21 1.411(7) .
C21 C23 1.375(7) .
C21 C22 1.468(6) .
C22 O3 1.207(6) .
C23 C24 1.393(7) 2_776
C24 C23 1.393(7) 2_776
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 0.500 1.000 0.074 807 139 ' '
