Crystal structure of (1,10-phenanthroline)-(1,4-benzenediacrylato)-(hydrogen 1,4-benzenediacrylato)-dysprosium(II) hydrate, Dy(C12H8O4)(C12H9O4)(C12H8N2) · 0.25H2O
Jin Yang; Ying-Ying Liu; Jian-Fang Ma; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 54–; doi:

data_8102597
_publ_section_title
;
 Crystal structure of
 (1,10-phenanthroline)-(1,4-benzenediacrylato)-(hydrogen
 1,4-benzenediacrylato)-dysprosium(II) hydrate,
 Dy(C12H8O4)(C12H9O4)(C12H8N2) &#x00B7; 0.25H2O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              54
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C36 H25 Dy N2 O8, O0.25'
_chemical_formula_sum            'C36 H25.5 Dy N2 O8.25'
_chemical_formula_weight         780.58
_chemical_name_systematic
;
[(1,10-phenanthroline)-dysprosium(II)
-(1,4-benzenediacrylato)-(1-benzenediacrylato-4-carboxylic acid)] 
0.25hydrate, [Dy(C~12~H~8~O~4~)(C~12~H~9~O~4~)(C~12~H~8~N~2~)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                73.837(5)
_cell_angle_beta                 84.277(5)
_cell_angle_gamma                78.843(5)
_cell_formula_units_Z            2
_cell_length_a                   9.774(5)
_cell_length_b                   12.426(5)
_cell_length_c                   13.559(5)
_cell_measurement_reflns_used    6304
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      3.01
_cell_volume                     1549.9(12)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14153
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         4.35
_exptl_absorpt_coefficient_mu    2.469
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             779
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.967
_refine_diff_density_min         -1.292
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0339P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0630
_reflns_number_gt                5227
_reflns_number_total             6304
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            1267-2824.cff
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
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_cod_original_formula_sum        'C36 H25.50 Dy N2 O8.25'
_cod_database_code               8102597