Sodium Cyclododecylphosphonic Acid Monoethyl Ester Trihydrate
Rudert, R.; Czichocki, G.; Weiland, B.; Vollhardt, D.; Acta Crystallographica Section C 51 (1995) 1252–1254; doi:10.1107/S0108270195000412

data_2003724
_publ_section_title
;
 Sodium Cyclododecylphosphonic Acid Monoethyl Ester Trihydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1252
_journal_page_last               1254
_journal_paper_doi               10.1107/S0108270195000412
_journal_volume                  51
_journal_year                    1995
_chemical_formula_structural     'Na^+^ , C14 H28 O3 P^-^ , 3H2O'
_chemical_formula_sum            'C14 H34 Na O6 P'
_chemical_formula_weight         352.39
_chemical_name_systematic
;
sodium cyclododecanephosphonic acid monoethylester trihydrate
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   43.851(8)
_cell_length_b                   9.588(1)
_cell_length_c                   8.788(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299
_cell_measurement_theta_max      19
_cell_measurement_theta_min      16
_cell_volume                     3694.9(11)
_computing_cell_refinement
'CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_collection
'CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_reduction
'CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_computing_molecular_graphics
;
PLATON92 (Spek, 1990) and
SCHAKAL92 (Keller, 1992)
;
_computing_publication_material  'MolEN BTABLE PTABLE CIFIN (Fair, 1990)'
_computing_structure_refinement
;
PLATON92 (Spek, 1990) and
SCHAKAL92 (Keller, 1992)
;
_computing_structure_solution
' by direct methods (SIR88; Burla et al., 1989)'
_diffrn_measurement_device       'Enraf Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.084
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2801
_diffrn_reflns_theta_max         47.98
_diffrn_standards_decay_%        1.68
_diffrn_standards_interval_time  30
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.734
_exptl_absorpt_correction_T_max  0.8962
_exptl_absorpt_correction_T_min  0.4746
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.27
_exptl_crystal_description       prism
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.2887
_refine_diff_density_min         -0.4650
_refine_ls_abs_structure_details
;
?
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.518
_refine_ls_hydrogen_treatment
;
H atoms of CH~2~ groups were kept fixed at calculated positions,
all other H atoms were taken from Fourier maps and refined with U fixed
;
_refine_ls_number_parameters     227
_refine_ls_number_reflns         1504
_refine_ls_R_factor_obs          0.060
_refine_ls_shift/esd_max         0.092
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 4F~o~^2^/[\s^2^(F~o~^2^) + 0.0009F~o~^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.069
_reflns_number_observed          1504
_reflns_number_total             1770
_reflns_observed_criterion       >1.5\s(I)
_cod_data_source_file            se1077.cif
_cod_data_source_block           W309
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F~o~^2^/[\s^2^(F~o~^2^) +
0.0009F~o~^4^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F~o~^2^/[\s^2^(F~o~^2^) + 0.0009F~o~^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3694.0(10)
_cod_original_formula_sum        'C14 H34 Na1 O6 P1'
_cod_database_code               2003724