Novel calcium carboxyphosphonate/polycarboxylate inorganic-organic hybrid materials from demineralization of calcitic biomineral surfaces.
Demadis, Konstantinos D.; Anagnostou, Zafeiria; Zhao, Hong; ACS applied materials & interfaces 1 (2009) 35–38; doi:10.1021/am800030h

data_4511023
_publ_section_title
;
 Novel calcium carboxyphosphonate/polycarboxylate inorganic-organic hybrid
 materials from demineralization of calcitic biomineral surfaces.
;
_journal_issue                   1
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              35
_journal_page_last               38
_journal_paper_doi               10.1021/am800030h
_journal_volume                  1
_journal_year                    2009
_chemical_formula_sum            'C4 H10 Ca O8'
_chemical_formula_weight         226.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                97.4(3)
_cell_angle_beta                 97.2(3)
_cell_angle_gamma                93.24(18)
_cell_formula_units_Z            2
_cell_length_a                   6.32(3)
_cell_length_b                   7.50(2)
_cell_length_c                   9.06(3)
_cell_measurement_temperature    298(2)
_cell_volume                     421(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2011
_diffrn_reflns_theta_full        23.49
_diffrn_reflns_theta_max         23.49
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.761
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             236
_refine_diff_density_max         0.722
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1467P)^2^+0.4070P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1818
_refine_ls_wR_factor_ref         0.1868
_reflns_number_gt                1112
_reflns_number_total             1204
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am800030h_si_001.cif
_cod_data_source_block           Ca-MALATE
_cod_database_code               4511023