A Naphthalenediimide-Based Metal-Organic Framework and Thin Film Exhibiting Photochromic and Electrochromic Properties.
Xie, Yi-Xin; Zhao, Wen-Na; Li, Guo-Chang; Liu, Peng-Fei; Han, Lei; Inorganic chemistry 55 (2016) 549–551; doi:10.1021/acs.inorgchem.5b02480

data_4344532
_publ_section_title
;
 A Naphthalenediimide-Based Metal-Organic Framework and Thin Film
 Exhibiting Photochromic and Electrochromic Properties.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              549
_journal_page_last               551
_journal_paper_doi               10.1021/acs.inorgchem.5b02480
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C22 H18 N12 O6 Zn'
_chemical_formula_sum            'C22 H18 N12 O6 Zn'
_chemical_formula_weight         611.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.17(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.141(3)
_cell_length_b                   10.667(2)
_cell_length_c                   17.303(8)
_cell_measurement_reflns_used    3114
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      3.03
_cell_volume                     2575.6(15)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1685
_diffrn_reflns_av_sigmaI/netI    0.1374
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24273
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.018
_exptl_absorpt_correction_T_max  0.9051
_exptl_absorpt_correction_T_min  0.8380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.2093
_refine_ls_R_factor_gt           0.0800
_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/[\s^2^(Fo^2^)+(0.0567P)^2^+3.9821P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1937
_reflns_number_gt                2398
_reflns_number_total             5851
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02480_si_002.cif
_cod_data_source_block           h:\xyx-14~1\a
_cod_original_cell_volume        2575.6(14)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4344532