Synthesis and characterization of a photochromic magnesium(II) coordination polymer based on a naphthalene diimide ligand
Liu, Jian-Jun; Liu, Teng; Huang, Chang-Cang; Acta Crystallographica Section C 73 (2017) 437–441; doi:10.1107/S2053229617006544

data_2020775
_publ_section_title
;
 Synthesis and characterization of a photochromic magnesium(II)
 coordination polymer based on a naphthalene diimide ligand
;
_journal_coeditor_code           YF3120
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              437
_journal_page_last               441
_journal_paper_doi               10.1107/S2053229617006544
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Mg (C28 H13 N2 O8)2 (C3 H7 N O)2]'
_chemical_formula_moiety         'C62 H40 Mg N6 O18'
_chemical_formula_sum            'C62 H40 Mg N6 O18'
_chemical_formula_weight         1181.31
_chemical_name_systematic
<i>catena</i>-Poly[[bis(dimethylformamide-\k<i>O</i>)magnesium(II)]bis[\m-<i>N</i>-(3-carboxyphenyl)-<i>N</i>'-(3-carboxylatophenyl)naphthalene-1,8:4,5-tetracarboximide-\k^2^<i>O</i>:<i>O</i>']]
_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   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                96.056(3)
_cell_angle_beta                 92.679(3)
_cell_angle_gamma                115.714(4)
_cell_formula_units_Z            1
_cell_length_a                   9.2595(4)
_cell_length_b                   10.2711(3)
_cell_length_c                   16.0049(5)
_cell_measurement_reflns_used    4416
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      30.3050
_cell_measurement_theta_min      2.5600
_cell_volume                     1356.47(10)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2002)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2002)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2002)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.964
_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  0.0354
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11817
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.720
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(RAPID-AUTO; Rigaku, 1998)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       block
_exptl_crystal_F_000             610
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.358
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5346
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0702P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1325
_reflns_number_gt                3779
_reflns_number_total             5346
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yf3120sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1356.47(9)
_cod_database_code               2020775
_shelx_hkl_checksum              82654
_shelx_res_checksum              71606
_cod_database_fobs_code 2020775