Diaquabis(1-naphthaleneacetato-κ<i>O</i>)bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')erbium(III) 1-naphthaleneacetate monohydrate
Liu, Y.-F.; Xia, H.-T.; Wang, D.-Q.; Yang, S.-P.; Meng, Y.-L.; Acta Crystallographica Section E 63 (2007) m2544–m2544; doi:10.1107/S1600536807044546

data_2215333
_publ_section_title
;Diaquabis(1-naphthaleneacetato-\k<i>O</i>)bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')erbium(III)
 1-naphthaleneacetate monohydrate
;
_journal_coeditor_code           AT2395
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2544
_journal_page_last               m2544
_journal_paper_doi               10.1107/S1600536807044546
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Er (C12 H9 O2)2 (C12 H8 N2)2 (H2 O)2] (C12 H9 O2) , H2 O'
_chemical_formula_moiety         'C48 H38 Er N4 O6 + , C12 H9 O2 - , H2 O'
_chemical_formula_sum            'C60 H49 Er N4 O9'
_chemical_formula_weight         1137.29
_chemical_name_common
;
Dihydrate bis[(naphthalene-1-acetato-
<i>\kO</i>)(1,10-phenanthroline-<i>\k^2^N</i>,<i>N' </i>)] erbium(III)
(1-naphthaleneacetate) hydrate
;
_chemical_name_systematic
;
Diaquabis(1-naphthaleneacetato-\k<i>O</i>)bis(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')erbium(III) 1-naphthaleneacetate monohydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.575(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.645(3)
_cell_length_b                   14.1144(19)
_cell_length_c                   18.162(2)
_cell_measurement_reflns_used    4270
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.077
_cell_measurement_theta_min      2.442
_cell_volume                     5439.3(12)
_computing_cell_refinement       'SMART (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Siemens SMART 1000 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  0.0889
_diffrn_reflns_av_sigmaI/netI    0.0809
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13646
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.602
_exptl_absorpt_correction_T_max  0.8562
_exptl_absorpt_correction_T_min  0.6364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2308
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.517
_refine_diff_density_min         -2.366
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         4691
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0784
_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^)+(0.1579P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1949
_refine_ls_wR_factor_ref         0.2195
_reflns_number_gt                3523
_reflns_number_total             4691
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2395.cif
_cod_data_source_block           I
_cod_original_cell_volume        5439.4(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2215333
_cod_database_fobs_code          2215333