<i>catena</i>-Poly[trimethylammonium [[diaquabis(dichloroacetato-κ^2^<i>O</i>,<i>O</i>')gadolinium(III)]-di-μ-dichloroacetato-κ^4^<i>O</i>:<i>O</i>'] dichloroacetate]
Rohde, Alexander; Urland, Werner; Acta Crystallographica Section E 62 (2006) m1445–m1447; doi:10.1107/S1600536806019453

data_2209115
_publ_section_title
;<i>catena</i>-Poly[trimethylammonium
 [[diaquabis(dichloroacetato-\k^2^<i>O</i>,<i>O</i>')gadolinium(III)]-di-\m-dichloroacetato-\k^4^<i>O</i>:<i>O</i>']
 dichloroacetate]
;
_journal_coeditor_code           BT2096
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1445
_journal_page_last               m1447
_journal_paper_doi               10.1107/S1600536806019453
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'(C3 H10 N) [Gd (C2 H Cl2 O2 )3 (H2 O)2] (C2 H Cl2 O2)'
_chemical_formula_moiety         'C3 H10 N +, C6 H7 Cl6 Gd O8 -, C2 H Cl2 O2'
_chemical_formula_sum            'C11 H18 Cl8 Gd N O10'
_chemical_formula_weight         765.11
_chemical_name_systematic
;
catena-Poly[trimethylammonium [[diaquabis(dichloroacetato-
\k^2^O,O')gadolinium(III)]-di-\m-dichloroacetato-\k^4^O:O'] dichloroacetate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.74(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.401(3)
_cell_length_b                   16.562(3)
_cell_length_c                   16.868(5)
_cell_measurement_reflns_used    8001
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      2.5
_cell_volume                     2623.3(12)
_computing_cell_refinement       'IPDS Software'
_computing_data_collection       'IPDS Software (Stoe & Cie, 1998)'
_computing_data_reduction        'IPDS Software'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36838
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.386
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.937
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.711
_refine_diff_density_min         -1.030
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4859
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0567P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                3728
_reflns_number_total             4859
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2096.cif
_cod_data_source_block           I
_cod_original_cell_volume        2623.4(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2209115
_cod_database_fobs_code          2209115