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_7234557
_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            'C4 H9 Dy N2 O8'
_chemical_formula_weight         375.63
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.3359(5)
_cell_length_b                   6.60183(17)
_cell_length_c                   7.6049(2)
_cell_measurement_reflns_used    7306
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.6961
_cell_measurement_theta_min      2.8939
_cell_volume                     920.58(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.4350
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Sapphire1, long nozzle'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7972
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.674
_diffrn_reflns_theta_max         25.674
_diffrn_reflns_theta_min         3.086
_exptl_absorpt_coefficient_mu    8.147
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.710
_exptl_crystal_description       prism
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details
;
 Flack x determined using 745 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.032(11)
_refine_ls_extinction_coef       0.0087(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         1715
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0151
_refine_ls_R_factor_gt           0.0147
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0230P)^2^+0.0900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0375
_refine_ls_wR_factor_ref         0.0377
_reflns_Friedel_coverage         0.823
_reflns_Friedel_fraction_full    0.971
_reflns_Friedel_fraction_max     0.971
_reflns_number_gt                1689
_reflns_number_total             1715
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2016-4-1019.cif
_cod_data_source_block           nc2
_cod_original_cell_volume        920.57(4)
_cod_database_code               7234557
_shelx_res_checksum              89447
_shelx_hkl_checksum              19223