Poly[[tris(μ~2~-4,4'-bipyridine <i>N</i>,<i>N</i>'-dioxide)hexanitratodigadolinium(III)] dichloromethane disolvate]
Dillner, Adam J.; Lilly, Cassandra P.; Knaust, Jacqueline M.; Acta Crystallographica Section E 66 (2010) m1158–m1159; doi:10.1107/S1600536810033258

data_2228162
_publ_section_title
;
 Poly[[tris(\m~2~-4,4'-bipyridine
 <i>N</i>,<i>N</i>'-dioxide)hexanitratodigadolinium(III)]
 dichloromethane disolvate]
;
_journal_coeditor_code           ZL2303
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1158
_journal_page_last               m1159
_journal_paper_doi               10.1107/S1600536810033258
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Gd2 (N O3)6 (C10 H8 N2 O2)3], 2C H2 Cl2'
_chemical_formula_moiety         'C30 H24 N12 O24 Gd2, 2C H2 Cl2'
_chemical_formula_sum            'C32 H28 Cl4 Gd2 N12 O24'
_chemical_formula_weight         1420.96
_chemical_name_systematic
;
Poly[[tris(\m~2~-4,4'-bipyridine
<i>N</i>,<i>N</i>'-dioxide)hexanitratodigadolinium(III)] dichloromethane
disolvate]
;
_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                86.0590(10)
_cell_angle_beta                 80.1340(10)
_cell_angle_gamma                78.2550(10)
_cell_formula_units_Z            1
_cell_length_a                   7.9917(5)
_cell_length_b                   11.5668(7)
_cell_length_c                   13.0347(8)
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.4155
_cell_measurement_theta_min      2.3707
_cell_volume                     1161.52(12)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'X-SEED (Barbour, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13791
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.54
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    3.161
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.5292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.031
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.335
_refine_diff_density_min         -1.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0196
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0269P)^2^+0.7108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0509
_reflns_number_gt                6776
_reflns_number_total             6990
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zl2303.cif
_cod_data_source_block           I
_cod_database_code               2228162
_cod_database_fobs_code          2228162