Two Related Gadolinium Aquo Carbonate 2-D and 3-D Structures and Their Thermal, Spectroscopic, and Paramagnetic Properties
David L. Rogow; Claudia H. Swanson; Allen G. Oliver; Scott R. J. Oliver; Inorganic Chemistry 48 (2009) 1533–1541; doi:10.1021/ic801844b

data_4301462
_publ_section_title
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Two Related Gadolinium Aquo Carbonate 2-D and 3-D Structures and Their
Thermal, Spectroscopic, and Paramagnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1533
_journal_page_last               1541
_journal_paper_doi               10.1021/ic801844b
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         Gd2(CO3)3NH3H20
_chemical_formula_sum            'C1.5 H1.5 Gd N0.5 O5'
_chemical_formula_weight         263.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 95.558(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.287(2)
_cell_length_b                   6.1941(9)
_cell_length_c                   4.6631(7)
_cell_measurement_reflns_used    2805
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      62.41
_cell_volume                     439.47(11)
_computing_cell_refinement       'Bruker SAINT v7.33A'
_computing_data_collection       'Bruker APEX-II v2.1'
_computing_data_reduction        'Bruker SAINT v7.33A'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       \w/2\q-scans
_diffrn_radiation_monochromator  'channel-cut Si-<111> crystal'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2805
_diffrn_reflns_theta_full        31.21
_diffrn_reflns_theta_max         31.21
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    15.009
_exptl_absorpt_correction_T_max  0.3397
_exptl_absorpt_correction_T_min  0.4335
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.987
_exptl_crystal_density_meas      4.002
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         4.855
_refine_diff_density_min         -1.527
_refine_diff_density_rms         0.422
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.39(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1093
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0351
_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^)+(0.0489P)^2^+11.2543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0934
_reflns_number_gt                988
_reflns_number_total             1093
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801844b_si_002.cif
_cod_data_source_block           slug-8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C1.50 H1.50 Gd N0.50 O5'
_cod_database_code               4301462