Hexakis(μ-naphthalene-1-acetato)bis[(1,10-phenanthroline)gadolinium(III)] <i>N</i>,<i>N</i>-dimethylformamide disolvate
Liu, Yu-Fen; Xia, Hai-Tao; Wang, Da-Qi; Yang, Shu-Ping; Acta Crystallographica Section E 63 (2007) m2625–m2626; doi:10.1107/S1600536807047101

data_2215344
_publ_section_title
;
 Hexakis(\m-naphthalene-1-acetato)bis[(1,10-phenanthroline)gadolinium(III)]
 <i>N</i>,<i>N</i>-dimethylformamide disolvate
;
_journal_coeditor_code           AT2408
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2625
_journal_page_last               m2626
_journal_paper_doi               10.1107/S1600536807047101
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Gd2 (C12 H9 O2)6 (C12 H8 N2)2] , 2C3 H7 N O'
_chemical_formula_moiety         'C96 H70 Gd2 N4 O12 , 2C3 H7 N O'
_chemical_formula_sum            'C102 H84 Gd2 N6 O14'
_chemical_formula_weight         1932.25
_chemical_name_systematic
;
Hexakis(\m-naphthalene-1-acetato)bis[(1,10-phenanthroline)gadolinium(III)]
N,N-dimethylformamide disolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.698(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.4762(19)
_cell_length_b                   15.103(2)
_cell_length_c                   22.178(2)
_cell_measurement_reflns_used    4868
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.299
_cell_measurement_theta_min      2.414
_cell_volume                     4385.5(9)
_computing_cell_refinement       '<i>SAINT</i> (Siemens, 1996)'
_computing_data_collection       '<i>SMART</i> (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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker 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  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0771
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20263
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.569
_exptl_absorpt_correction_T_max  0.7987
_exptl_absorpt_correction_T_min  0.5519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1956
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.796
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         7696
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0215P)^2^+3.2792P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                4921
_reflns_number_total             7696
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2408.cif
_cod_data_source_block           I
_cod_original_cell_volume        4385.4(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215344
_cod_database_fobs_code          2215344