Tetrakis(μ-<i>N</i>-acetyl-<i>N</i>-phenylglycinato)bis[(<i>N</i>-acetyl-<i>N</i>-phenylglycinato)(1,10-phenanthroline-κ^2^<i>N,N</i>')lanthanum(III)] dihydrate
Fu, Ai-Yun; Wang, Da-Qi; Shen, Qing-Jun; Acta Crystallographica Section E 60 (2004) m1346–m1348; doi:10.1107/S1600536804020793

data_2204177
_publ_section_title
;Tetrakis(\m-<i>N</i>-acetyl-<i>N</i>-phenylglycinato)bis[(<i>N</i>-acetyl-<i>N</i>-phenylglycinato)(1,10-phenanthroline-\k^2^<i>N,N</i>')lanthanum(III)]
 dihydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1346
_journal_page_last               m1348
_journal_paper_doi               10.1107/S1600536804020793
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[La2 (C10 H10 N1 O3)6 (C12 H8 N2)2], 2H2O'
_chemical_formula_moiety         'C84 H76 La2 N10 O18, 2H2 O'
_chemical_formula_sum            'C84 H80 La2 N10 O20'
_chemical_formula_weight         1827.40
_chemical_melting_point          531.5
_chemical_name_systematic
;
Tetrakis(\m-N-acetyl-N-phenylglycinato)bis[(N-acetyl-N-phenylglycinato)(1,10-
phenanthroline-\k^2^N,N')lanthanum(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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                65.372(2)
_cell_angle_beta                 86.194(3)
_cell_angle_gamma                81.600(3)
_cell_formula_units_Z            1
_cell_length_a                   11.777(3)
_cell_length_b                   13.574(3)
_cell_length_c                   14.114(3)
_cell_measurement_reflns_used    7895
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.281
_cell_measurement_theta_min      2.318
_cell_volume                     2029.0(8)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0137
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10710
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.148
_refine_diff_density_min         -0.574
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         7083
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0402P)^2^+1.0763P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0704
_reflns_number_gt                6303
_reflns_number_total             7083
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6078.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 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               2204177
_cod_database_fobs_code          2204177