2-D lanthanide‒organic complexes constructed from 6,7-dihydropyrido(2,3-d)pyridazine-5,8-dione: synthesis, characterization and photoluminescence for sensing small molecules
Ahmad, Waqar; Zhang, Lijuan; Zhou, Yunshan; CrystEngComm 16 (2014) 3521–; doi:10.1039/c3ce42575d

data_7215074
_publ_section_title
;
 2-D lanthanide--organic complexes constructed from
 6,7-dihydropyrido(2,3-d)pyridazine-5,8-dione: synthesis, characterization
 and photoluminescence for sensing small molecules
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              3521
_journal_paper_doi               10.1039/c3ce42575d
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C9 H6 N3 O7 Tb'
_chemical_formula_sum            'C9 H6 N3 O7 Tb'
_chemical_formula_weight         427.09
_chemical_name_systematic
;
 ? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-09-25
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                91.199(5)
_cell_angle_beta                 102.326(4)
_cell_angle_gamma                102.157(4)
_cell_formula_units_Z            2
_cell_length_a                   7.1205(3)
_cell_length_b                   7.8366(5)
_cell_length_c                   10.2949(6)
_cell_measurement_reflns_used    2444
_cell_measurement_temperature    102.2
_cell_measurement_theta_max      29.2298
_cell_measurement_theta_min      2.9959
_cell_volume                     547.33(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      102.2
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -20.00   22.00   1.0000    2.4700
omega____ theta____ kappa____ phi______ frames
    -      -15.8268  -93.0000   53.0000 42

  2 omega  -19.00    7.00   1.0000    2.4700
omega____ theta____ kappa____ phi______ frames
    -      -15.8268   37.0000 -180.0000 26

  3 omega   13.00   38.00   1.0000    2.4700
omega____ theta____ kappa____ phi______ frames
    -       20.9831   77.0000  -90.0000 25

  4 omega  -51.00   47.00   1.0000    2.4700
omega____ theta____ kappa____ phi______ frames
    -       20.9831  -37.0000  -90.0000 98

  5 omega  -22.00   55.00   1.0000    2.4700
omega____ theta____ kappa____ phi______ frames
    -       20.9831  -93.0000 -165.0000 77

  6 omega   -5.00   87.00   1.0000    2.4700
omega____ theta____ kappa____ phi______ frames
    -       20.9831   37.0000   90.0000 92
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0014814000
_diffrn_orient_matrix_UB_12      -0.0860954000
_diffrn_orient_matrix_UB_13      -0.0217406000
_diffrn_orient_matrix_UB_21      0.0181001000
_diffrn_orient_matrix_UB_22      0.0303960000
_diffrn_orient_matrix_UB_23      -0.0615490000
_diffrn_orient_matrix_UB_31      0.1029398000
_diffrn_orient_matrix_UB_32      0.0166442000
_diffrn_orient_matrix_UB_33      0.0271381000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3624
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         3.00
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.502
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.704
_refine_diff_density_min         -1.647
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2147
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0274P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0690
_reflns_number_gt                2018
_reflns_number_total             2147
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42575d2.cif
_cod_data_source_block           exp_836
_cod_database_code               7215074
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32