Tetrakis(μ-<i>N</i>-acetyl-<i>N</i>-phenylglycinato-κ^2^<i>O,O</i>')bis[(<i>N</i>-acetyl-<i>N</i>-phenylglycinato-κ^3^<i>O,O,O</i>)(1,10-phenanthroline-κ^2^<i>N,N</i>')cerium(III)] dihydrate
Fu, Ai-Yun; Fu, Shi-Zhou; Yu, Tao; Acta Crystallographica Section E 61 (2005) m223–m225; doi:10.1107/S1600536804034014

data_2205018
_publ_section_title
;Tetrakis(\m-<i>N</i>-acetyl-<i>N</i>-phenylglycinato-\k^2^<i>O,O</i>')bis[(<i>N</i>-acetyl-<i>N</i>-phenylglycinato-\k^3^<i>O,O,O</i>)(1,10-phenanthroline-\k^2^<i>N,N</i>')cerium(III)]
 dihydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m223
_journal_page_last               m225
_journal_paper_doi               10.1107/S1600536804034014
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ce2 (C10 H10 N O3)6 (C12 H8 N2)2], 2H2 O'
_chemical_formula_moiety         'C84 H76 Ce2 N10 O18, 2H2 O'
_chemical_formula_sum            'C84 H80 Ce2 N10 O20'
_chemical_formula_weight         1829.82
_chemical_name_systematic
;
Tetrakis(\m-N-acetyl-N-phenylglycinato-\k^2^O,O')bis[(N-acetyl-N-
phenylglycinato-\k^3^O,O,O)(1,10-phenanthroline-\k^2^N,N')cerium(III)]
dihydrate
;
_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                65.430(6)
_cell_angle_beta                 86.264(7)
_cell_angle_gamma                81.663(7)
_cell_formula_units_Z            1
_cell_length_a                   11.750(6)
_cell_length_b                   13.512(7)
_cell_length_c                   14.068(7)
_cell_measurement_reflns_used    3651
_cell_measurement_temperature    571(2)
_cell_measurement_theta_max      24.959
_cell_measurement_theta_min      2.259
_cell_volume                     2009.8(18)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      571(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0820
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10237
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.197
_exptl_absorpt_correction_T_max  0.8045
_exptl_absorpt_correction_T_min  0.6395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             930
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.662
_refine_diff_density_min         -1.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         6953
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0636P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1226
_reflns_number_gt                5257
_reflns_number_total             6953
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6392.cif
_cod_data_source_block           I
_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 1527 2010-12-29 10:47:43Z saulius 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2009.7(18)
_cod_database_code               2205018
_cod_database_fobs_code          2205018