Synthesis, structure and optical properties of two novel luminescent polar dysprosium metal-organic frameworks: [(CH3)2NH2][Dy(HCOO)4] and [N2H5][Dy(HCOO)4]
Maciej Ptak; Miroslaw Maczka; Anna Gagor; Pawel Gluchowski; Lucyna Macalik; Journal of Materials Chemistry C 4 (2016) 1019–1028; doi:10.1039/C5TC04264J

data_7234556
_publ_section_title
;
 Synthesis, structure and optical properties of two novel luminescent
 polar dysprosium metal-organic frameworks: [(CH3)2NH2][Dy(HCOO)4] and
 [N2H5][Dy(HCOO)4]
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1019
_journal_page_last               1028
_journal_paper_doi               10.1039/C5TC04264J
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C6 H12 Dy N O8'
_chemical_formula_weight         388.67
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.73830(10)
_cell_length_b                   18.1604(2)
_cell_length_c                   6.70720(10)
_cell_measurement_reflns_used    14033
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      29.6260
_cell_measurement_theta_min      3.9840
_cell_volume                     1064.37(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  KM4CCD
_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  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0101
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            22091
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         3.99
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.425
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
;
 Flack x determined using 923 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2322
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0131
_refine_ls_R_factor_gt           0.0122
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0111P)^2^+0.8200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0270
_refine_ls_wR_factor_ref         0.0273
_reflns_number_gt                2239
_reflns_number_total             2322
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-1019.cif
_cod_data_source_block           nc
_cod_database_code               7234556
_shelx_res_checksum              87127
_shelx_hkl_checksum              41722