Crystal structure of tris((2-hydroxyethoxy)ethan-2-ol)gadolinium trichloride, [Gd(C4H10O3)3]Cl3
Hans-Lothar Keller; Daniel Grüner; Thorsten Oldag; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 31–; doi:

data_8102366
_publ_section_title
;
 Crystal structure of tris((2-hydroxyethoxy)ethan-2-ol)gadolinium
 trichloride, [Gd(C4H10O3)3]Cl3
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              31
_journal_volume                  224
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C12 H30 Cl3 Gd O9'
_chemical_formula_sum            'C12 H30 Cl3 Gd O9'
_chemical_formula_weight         581.96
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2006-01-25
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 92.1980(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.52910(10)
_cell_length_b                   13.06620(10)
_cell_length_c                   15.7658(2)
_cell_measurement_reflns_used    65820
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      35.01
_cell_measurement_theta_min      3.02
_cell_volume                     2167.39(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  x1
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            65820
_diffrn_reflns_theta_full        35.01
_diffrn_reflns_theta_max         35.01
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    3.467
_exptl_absorpt_correction_T_max  0.7231
_exptl_absorpt_correction_T_min  0.4778
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1156
_exptl_crystal_id                1
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.957
_refine_diff_density_min         -0.882
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         9476
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0197P)^2^+0.9226P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0483
_reflns_number_gt                7327
_reflns_number_total             9476
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2446.cff
_cod_data_source_block           global
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               8102366