Intralayer Hydrogen Bonding in CdSeO~3~.H~2~O
Bäumer, Ulrich; Engelen, Bernward; Müller, Holger; Acta Crystallographica Section C 54 (1998) 169–171; doi:10.1107/S0108270197014042

data_2007038
_publ_section_title
;
 Intralayer Hydrogen Bonding in CdSeO~3~.H~2~O
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              169
_journal_page_last               171
_journal_paper_doi               10.1107/S0108270197014042
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         CdSeO3,H2O
_chemical_formula_structural     CdSeO3,H2O
_chemical_formula_sum            'Cd H2 O4 Se'
_chemical_formula_weight         257.38
_chemical_name_common            'Cadmium selenite monohydrate'
_chemical_name_systematic
;
Cadmium trioxoxselenate(IV) monohydrate
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.180(2)
_cell_length_b                   5.8904(8)
_cell_length_c                   5.0560(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      46.68
_cell_measurement_theta_min      10.02
_cell_volume                     392.52(9)
_computing_cell_refinement       'LSUCR (Evans, Appleman & Handwerker, 1963)'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'NRCVAX (Gabe et al., 1989)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1971), ATOMS (Dowty, 1995)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2265
_diffrn_reflns_theta_max         29.93
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    14.696
_exptl_absorpt_correction_T_max  0.116
_exptl_absorpt_correction_T_min  0.054
_exptl_absorpt_correction_type
'\y scans (North, Phillips & Mathews 1968, and spherical (Bond, 1959)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    4.355
_exptl_crystal_density_meas      4.30
_exptl_crystal_density_method    pycnometry
_exptl_crystal_description       'Transparent prism'
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.150
_refine_diff_density_min         -0.821
_refine_ls_extinction_coef       0.0390(14)
_refine_ls_extinction_method     SHELXL-93
_refine_ls_goodness_of_fit_all   1.290
_refine_ls_goodness_of_fit_obs   1.299
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.290
_refine_ls_restrained_S_obs      1.299
_refine_ls_R_factor_all          0.0191
_refine_ls_R_factor_obs          .0186
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0168P)^2^+0.5112P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0440
_refine_ls_wR_factor_obs         .0438
_reflns_number_observed          595
_reflns_number_total             609
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sk1149.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (7 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0168P)^2^+0.5112P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0168P)^2^+0.5112P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'H2 Cd O4 Se'
_cod_database_code               2007038