A two-dimensional Cd^II^ coordination polymer based on naphthalenediimide: synthesis, crystal structure and photochromic properties
Liu, Jian-Jun; Dong, Ying; Chen, Li-Zhen; Wang, Ling; Xia, Shu-Biao; Huang, Chang-Cang; Acta Crystallographica Section C 74 (2018) 94–99; doi:10.1107/S2053229617017958

data_2020996
_publ_section_title
;
 A two-dimensional Cd^II^ coordination polymer based on
 naphthalenediimide: synthesis, crystal structure and photochromic
 properties
;
_journal_coeditor_code           EG3231
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              94
_journal_page_last               99
_journal_paper_doi               10.1107/S2053229617017958
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Cd (C26 H16 N4 O4)2 (Cl O4)2], 4C H Cl3'
_chemical_formula_moiety         'C52 H32 Cd Cl2 N8 O16, 4(C H Cl3)'
_chemical_formula_sum            'C56 H36 Cd Cl14 N8 O16'
_chemical_formula_weight         1685.63
_chemical_name_systematic
;Poly[[bis[\m~2~-2,7-bis(pyridine-4-ylmethyl)benzo[<i>imn</i>][3,8]phenanthroline-1,3,6,8(2<i>H</i>,7<i>H</i>)-tetrone]bis(perchlorato)cadmium(II)]
chloroform tetrasolvate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 109.395(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.8485(7)
_cell_length_b                   15.0536(6)
_cell_length_c                   16.6819(9)
_cell_measurement_reflns_used    9390
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.4150
_cell_measurement_theta_min      2.6110
_cell_volume                     3280.3(3)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2002)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2002)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2002)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2010)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn 724 CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26057
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.698
_exptl_absorpt_coefficient_mu    0.976
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(RAPID-AUTO; Rigaku, 1998)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_description       block
_exptl_crystal_F_000             1684
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.432
_refine_ls_abs_structure_details
;
Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.48(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     867
_refine_ls_number_reflns         11605
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0495P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.1003
_reflns_number_gt                9441
_reflns_number_total             11605
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            eg3231sup1.cif
_cod_data_source_block           I
_cod_database_code               2020996
_shelx_hkl_checksum              45853
_shelx_res_checksum              91930
_cod_database_fobs_code 2020996