Nd(CO~3~)(OH) from single-crystal data
Wun-Jun Feng; Guang-Peng Zhou; Zhao-Bin Liu; Yan Xu; Acta Crystallographica Section E 63 (2007) i174–i174; doi:10.1107/S160053680703721X

data_2215089
_publ_section_title
;
 Nd(CO~3~)(OH) from single-crystal data
;
_journal_coeditor_code           FI2039
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i174
_journal_page_last               i174
_journal_paper_doi               10.1107/S160053680703721X
_journal_volume                  63
_journal_year                    2007
_chemical_compound_source        Synthetic
_chemical_formula_iupac          '[Nd (C O3) (O H)]'
_chemical_formula_moiety         'C H Nd O4'
_chemical_formula_sum            'C H Nd O4'
_chemical_formula_weight         221.26
_chemical_name_mineral           Gysinite-(Nd)
_chemical_name_systematic
;
poly[\m-hydroxido-\m-carbonato-neodymium]
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.231(5)
_cell_length_b                   4.964(4)
_cell_length_c                   8.489(6)
_cell_measurement_reflns_used    1700
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      3.70
_cell_volume                     304.7(4)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1997a)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997b)'
_database_code_amcsd             0010477
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       \w
_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  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1730
_diffrn_reflns_theta_full        28.73
_diffrn_reflns_theta_max         28.73
_diffrn_reflns_theta_min         3.70
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    16.857
_exptl_absorpt_correction_T_max  0.4312
_exptl_absorpt_correction_T_min  0.3457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    4.823
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.171
_refine_diff_density_min         -1.091
_refine_ls_extinction_coef       0.040(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997b)'
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         424
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0195
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0319P)^2^+0.2734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0499
_reflns_number_gt                399
_reflns_number_total             424
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fi2039.cif
_cod_data_source_block           I
_cod_database_code               2215089
_cod_database_fobs_code          2215089