Copper Phosphonatoethanesulfonates: Temperature Dependent in Situ Energy Dispersive X-ray Diffraction Study and Influence of the pH on the Crystal Structures
Mark Feyand; Annika Hübner; André Rothkirch; David S. Wragg; Norbert Stock; Inorganic Chemistry 51 (2012) 12540–12547; doi:10.1021/ic301976s

data_4331107
_publ_section_title
;
 Copper Phosphonatoethanesulfonates: Temperature Dependent in Situ Energy
 Dispersive X-ray Diffraction Study and Influence of the pH on the Crystal
 Structures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12540
_journal_page_last               12547
_journal_paper_doi               10.1021/ic301976s
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C2 H8 Cu Na O8 P S'
_chemical_formula_weight         309.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.41(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.757(3)
_cell_length_b                   7.6906(15)
_cell_length_c                   7.4812(15)
_cell_measurement_temperature    296(2)
_cell_volume                     848.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_av_sigmaI/netI    0.0681
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7170
_diffrn_reflns_theta_full        28.99
_diffrn_reflns_theta_max         28.99
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    3.076
_exptl_absorpt_correction_T_max  0.9699
_exptl_absorpt_correction_T_min  0.7693
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    2.425
_exptl_crystal_description       Plate
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.922
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_hydrogen_treatment    calculated
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2073
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.891
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0405
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1288
_reflns_number_gt                1693
_reflns_number_total             2073
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301976s_si_002.cif
_cod_data_source_block           c:\ek\cu5\outneu
_cod_database_code               4331107