Poly[hexaaquabis(μ~3~-naphthalene-2,6-dicarboxylato)(μ~2~-naphthalene-2,6-dicarboxylato)diholmium(III)]
Almeida Paz, Filipe A.; Klinowski, Jacek; Acta Crystallographica Section E 64 (2008) m140–m141; doi:10.1107/S1600536807064483

data_2217106
_publ_section_title
Poly[hexaaquabis(\m~3~-naphthalene-2,6-dicarboxylato)(\m~2~-naphthalene-2,6-dicarboxylato)diholmium(III)]
_journal_coeditor_code           HJ2008
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m140
_journal_page_last               m141
_journal_paper_doi               10.1107/S1600536807064483
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ho2 (C12 H6 O4)3 (H2 O)6]'
_chemical_formula_moiety         'C18 H15 Ho O9'
_chemical_formula_sum            'C18 H15 Ho O9'
_chemical_formula_weight         540.23
_chemical_name_systematic
;
poly[hexaaquabis(\m~3~-naphthalene-2,6-dicarboxylato)(\m~2~-naphthalene-2,6-
dicarboxylato)diholmium(III)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXTL, manual editing plus enCIFer'
_cell_angle_alpha                75.191(2)
_cell_angle_beta                 74.224(2)
_cell_angle_gamma                75.352(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8856(3)
_cell_length_b                   9.6537(5)
_cell_length_c                   12.5438(6)
_cell_measurement_reflns_used    14333
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     870.98(7)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius 1998)'
_computing_data_reduction
;
HKL DENZO and SCALEPACK (Otwinowski & Minor 1997)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice \w and \f scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_sigmaI/netI    0.0912
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11608
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         3.54
_exptl_absorpt_coefficient_mu    4.595
_exptl_absorpt_correction_T_max  0.796
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SORTAV; Blessing, 1995)
;
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.509
_refine_diff_density_min         -1.495
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3987
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0428
_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^)+(0.0301P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0789
_reflns_number_gt                3135
_reflns_number_total             3987
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hj2008.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2217106
_cod_database_fobs_code          2217106