Crystal structure of catena-[triaqua-bis(acetato-O,O')gadolinium(III)] chloride, [Gd(CH~3~COO)~2~(H~2~O)~3~]Cl
Cesur, N.; Pantenburg, I.; Meyer, G.; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 631–632; doi:

data_8101894
_publ_section_title
;
Crystal structure of catena-[triaqua-bis(acetato-O,O')gadolinium(III)] 
chloride, [Gd(CH~3~COO)~2~(H~2~O)~3~]Cl
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              631
_journal_page_last               632
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         'C4 H12 Gd O7, Cl'
_chemical_formula_sum            'C4 H12 Cl Gd O7'
_chemical_formula_weight         364.84
_chemical_name_systematic
;
catena-(triaqua-bis(acetato-O,O')gadolinium(III)) chloride
;
_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
_cell_angle_beta                 107.037(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8213(5)
_cell_length_b                   7.8625(5)
_cell_length_c                   18.0999(12)
_cell_measurement_reflns_used    12026
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.36
_cell_measurement_theta_min      2.35
_cell_volume                     1064.21(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 'not measured'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       omega/phi
_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  0.0718
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15170
_diffrn_reflns_theta_full        29.36
_diffrn_reflns_theta_max         29.36
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         'not measured'
_exptl_absorpt_coefficient_mu    6.487
_exptl_absorpt_correction_T_max  0.5237
_exptl_absorpt_correction_T_min  0.2141
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
The absorption correction (X-RED; Stoe & Cie, 2001) was performed after 
optimizing the crystal shape using X-SHAPE (Stoe & Cie, 1999).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.176
_refine_diff_density_min         -2.685
_refine_diff_density_rms         0.247
_refine_ls_extinction_coef       0.0034(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2903
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0305
_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^)+(0.0460P)^2^+4.9392P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                2709
_reflns_number_total             2903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1685.cff
_cod_data_source_block           Cesur_Cologne
_cod_original_sg_symbol_H-M      P12(1)/c1
_cod_original_formula_sum        'C4 H12 Cl1 Gd1 O7'
_cod_database_code               8101894