Monoclinic Form of the Rhabdophane Compounds: REEPO4·0.667H2O
Mesbah, Adel; Clavier, Nicolas; Elkaim, Erik; Gausse, Clémence; Kacem, Ilyes Ben; Szenknect, Stephanie; Dacheux, Nicolas; Crystal Growth & Design 14 (2014) 5090–; doi:10.1021/cg500707b

data_4511981
_publ_section_title
;
 Monoclinic Form of the Rhabdophane Compounds: REEPO4&#x00B7;0.667H2O
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5090
_journal_paper_doi               10.1021/cg500707b
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'O4.667 P1 Sm1'
_chemical_formula_structural     'O4.667 P1 Sm1'
_chemical_formula_sum            'O4.667 P Sm'
_chemical_formula_weight         256.00
_chemical_name_common            'hydrated rhabdophane'
_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'
_cell_angle_alpha                90.00000
_cell_angle_beta                 115.23591(6)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            24
_cell_length_a                   28.09047(2)
_cell_length_b                   6.946607(7)
_cell_length_c                   12.030411(12)
_cell_measurement_temperature    298
_cell_volume                     2123.487(4)
_computing_publication_material  WINWORD
_computing_structure_refinement  FULLPROF
_computing_structure_solution    EXPO
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'cristal beamline, Soleil, France'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.69670
_diffrn_source                   Synchrotron
_pd_char_colour                  yellowish
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.001999
_pd_meas_2theta_range_max        59.99800
_pd_meas_2theta_range_min        0.01200
_pd_meas_number_of_points        29994
_pd_proc_2theta_range_inc        0.001999
_pd_proc_2theta_range_max        59.9981
_pd_proc_2theta_range_min        0.0121
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        6.7551
_pd_proc_ls_prof_wR_expected     3.7503
_pd_proc_ls_prof_wR_factor       9.0364
_pd_proc_wavelength              0.696700
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     127
_refine_ls_number_reflns         3656
_refine_ls_number_restraints     31
_refine_ls_R_I_factor            4.1155
_cod_data_source_file            cg500707b_si_002.cif
_cod_data_source_block           AM1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4511981--4511982.cif.
;
_cod_original_cell_volume        2123.487(3)
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'O4.667 P1 Sm1'
_cod_database_code               4511981
_pd_proc_ls_prof_cr_factor       9.5990
_pd_proc_ls_prof_cwr_factor      11.4573
_pd_proc_ls_prof_cwr_expected    4.7550
_pd_proc_ls_prof_chi2            5.8057
_pd_proc_ls_prof_echi2           6.3395