The impact of lone pair-π interactions on photochromic properties in 1-D naphthalene diimide coordination networks.
Liu, Jian-Jun; Guan, Ying-Fang; Chen, Yong; Lin, Mei-Jin; Huang, Chang-Cang; Dai, Wen-Xin; Dalton transactions (Cambridge, England : 2003) 44 (2015) 17312–17317; doi:10.1039/c5dt02970h

data_7036423
_publ_section_title
;
 The impact of lone pair-\p 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/[\s^2^(Fo^2^)+(0.1423P)^2^+1.9455P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_shelxl_version_number           2014/6
_shelx_res_checksum              9173