Poly[bis(μ~3~-dodecyl sulfato)calcium]
Sakane, Genta; Tomohara, Masahiro; Katayama, Yasuhiro; Hayashi, Koya; Acta Crystallographica Section E 66 (2010) m749–; doi:10.1107/S1600536810020659

data_2226578
_publ_section_title
;
 Poly[bis(\m~3~-dodecyl sulfato)calcium]
;
_journal_coeditor_code           LH5055
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m749
_journal_paper_doi               10.1107/S1600536810020659
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ca (C12 H25 O4 S)2]'
_chemical_formula_moiety         'C24 H50 Ca O8 S2'
_chemical_formula_sum            'C24 H50 Ca O8 S2'
_chemical_formula_weight         570.84
_chemical_name_systematic
;
Poly[bis(\m~3~-dodecyl sulfato)calcium]
;
_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           SHELXL-97
_cell_angle_alpha                93.4321(19)
_cell_angle_beta                 90.099(4)
_cell_angle_gamma                118.393(5)
_cell_formula_units_Z            1
_cell_length_a                   5.3888(3)
_cell_length_b                   5.3834(3)
_cell_length_c                   29.1922(16)
_cell_measurement_reflns_used    3581
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      25.51
_cell_measurement_theta_min      1.40
_cell_volume                     743.22(8)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
'Yadokari-XG 2009 (Kabuto <i>et al.</i>,  2009)'
_computing_molecular_graphics
;
Yadokari-XG 2009 (Kabuto <i>et al.</i>,  2009) and
VESTA (Momma et al., 2008)
;
_computing_publication_material
;
Yadokari-XG 2009
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'Rigaku R-AXIS IV'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'rotating-anode X-ray'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            4361
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.51
_diffrn_reflns_theta_min         1.40
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             310
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.429
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2500
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0512P)^2^+0.4436P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                2396
_reflns_number_total             2500
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5055.cif
_cod_data_source_block           I
_cod_original_cell_volume        743.22(7)
_cod_database_code               2226578
_cod_database_fobs_code          2226578