#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:10:08 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180414 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/83/7208383.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7208383
loop_
_publ_author_name
'Stavgianoudaki, Nikoleta'
'Papathanasiou, Konstantinos E.'
'Colodrero, Rosario M. P.'
'Choquesillo-Lazarte, Duane'
'Garcia-Ruiz, Juan M.'
'Cabeza, Aurelio'
'Aranda, Miguel A. G.'
'Demadis, Konstantinos D.'
_publ_section_title
;
 Crystal engineering in confined spaces. A novel method to grow
 crystalline metal phosphonates in alginate gel systems
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              5385
_journal_paper_doi               10.1039/c2ce25632k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C2 H6 Ca O7 P2, 2(H2 O)'
_chemical_formula_sum            'C2 H10 Ca O9 P2'
_chemical_formula_weight         280.12
_chemical_name_systematic
;
?
;
_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                92.734(5)
_cell_angle_beta                 106.176(10)
_cell_angle_gamma                112.524(14)
_cell_formula_units_Z            2
_cell_length_a                   6.943(5)
_cell_length_b                   7.581(6)
_cell_length_c                   9.662(6)
_cell_measurement_reflns_used    1867
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      2.2
_cell_volume                     444.3(6)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
;
Rigaku Saturn724 (2x2 bin mode)
;
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3382
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    1.095
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.094
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.241
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.332
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.287
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1550
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.287
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0707
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2432
_refine_ls_wR_factor_ref         0.2858
_reflns_number_gt                1415
_reflns_number_total             1550
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25632k.txt
_cod_data_source_block           cahedp
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        444.3(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7208383
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ca1 Ca 0.09207(16) -0.20575(14) 0.51489(12) 0.0098(6) Uani 1 1 d .
P1 P 0.4830(2) 0.2575(2) 0.62450(16) 0.0091(6) Uani 1 1 d .
P2 P 0.8594(2) 0.2024(2) 0.84394(16) 0.0122(6) Uani 1 1 d .
C1 C 0.5678(9) 0.1531(8) 0.7869(6) 0.0127(13) Uani 1 1 d .
C2 C 0.4959(9) 0.2138(8) 0.9069(6) 0.0139(13) Uani 1 1 d .
H2A H 0.5739 0.3515 0.9392 0.021 Uiso 1 1 calc R
H2B H 0.5274 0.1486 0.9874 0.021 Uiso 1 1 calc R
H2C H 0.3405 0.1801 0.8708 0.021 Uiso 1 1 calc R
O1 O 0.6076(6) 0.2497(5) 0.5225(4) 0.0122(10) Uani 1 1 d .
O2 O 0.5322(6) 0.4753(6) 0.6834(5) 0.0147(10) Uani 1 1 d .
H2 H 0.6264 0.5500 0.6532 0.022 Uiso 1 1 calc R
O3 O 0.2350(6) 0.1468(5) 0.5648(4) 0.0095(9) Uani 1 1 d .
O4 O 0.9842(6) 0.4246(6) 0.8771(4) 0.0152(10) Uani 1 1 d .
H4 H 1.0060 0.4640 0.8029 0.023 Uiso 1 1 calc R
O5 O 0.9126(6) 0.1191(5) 0.9838(4) 0.0131(10) Uani 1 1 d .
O6 O 0.9036(6) 0.1119(5) 0.7197(5) 0.0150(10) Uani 1 1 d .
O7 O 0.4459(6) -0.0567(5) 0.7379(5) 0.0140(10) Uani 1 1 d .
H7 H 0.5067 -0.1174 0.7924 0.021 Uiso 1 1 d R
O8 O -0.1432(6) -0.5223(6) 0.3514(4) 0.0125(9) Uani 1 1 d .
O9 O -0.0755(6) -0.2308(5) 0.7143(5) 0.0130(10) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Ca1 O3 152.97(14) 2_656 2_556
O1 Ca1 O6 75.97(14) 2_656 2_656
O3 Ca1 O6 77.50(13) 2_556 2_656
O1 Ca1 O3 101.37(14) 2_656 .
O3 Ca1 O3 76.89(14) 2_556 .
O6 Ca1 O3 75.91(13) 2_656 .
O1 Ca1 O8 86.46(13) 2_656 .
O3 Ca1 O8 83.81(13) 2_556 .
O6 Ca1 O8 79.65(14) 2_656 .
O3 Ca1 O8 151.53(14) . .
O1 Ca1 O9 136.66(14) 2_656 .
O3 Ca1 O9 70.23(13) 2_556 .
O6 Ca1 O9 147.17(13) 2_656 .
O3 Ca1 O9 90.82(13) . .
O8 Ca1 O9 102.21(13) . .
O1 Ca1 O8 71.45(13) 2_656 2_546
O3 Ca1 O8 127.77(13) 2_556 2_546
O6 Ca1 O8 136.68(14) 2_656 2_546
O3 Ca1 O8 137.76(14) . 2_546
O8 Ca1 O8 70.70(16) . 2_546
O9 Ca1 O8 71.78(13) . 2_546
O1 Ca1 O7 66.40(14) 2_656 .
O3 Ca1 O7 133.70(14) 2_556 .
O6 Ca1 O7 119.97(14) 2_656 .
O3 Ca1 O7 68.26(13) . .
O8 Ca1 O7 138.40(13) . .
O9 Ca1 O7 80.54(14) . .
O8 Ca1 O7 71.00(13) 2_546 .
O1 Ca1 P1 80.03(11) 2_656 .
O3 Ca1 P1 100.30(11) 2_556 .
O6 Ca1 P1 79.83(10) 2_656 .
O3 Ca1 P1 23.43(9) . .
O8 Ca1 P1 157.64(10) . .
O9 Ca1 P1 99.84(10) . .
O8 Ca1 P1 120.51(11) 2_546 .
O7 Ca1 P1 49.73(9) . .
O1 Ca1 Ca1 133.76(11) 2_656 2_556
O3 Ca1 Ca1 38.74(9) 2_556 2_556
O6 Ca1 Ca1 72.92(10) 2_656 2_556
O3 Ca1 Ca1 38.15(9) . 2_556
O8 Ca1 Ca1 119.77(11) . 2_556
O9 Ca1 Ca1 78.15(10) . 2_556
O8 Ca1 Ca1 149.79(11) 2_546 2_556
O7 Ca1 Ca1 101.55(10) . 2_556
P1 Ca1 Ca1 61.56(7) . 2_556
O1 Ca1 Ca1 76.35(10) 2_656 2_546
O3 Ca1 Ca1 108.53(10) 2_556 2_546
O6 Ca1 Ca1 110.26(10) 2_656 2_546
O3 Ca1 Ca1 172.33(11) . 2_546
O8 Ca1 Ca1 36.12(10) . 2_546
O9 Ca1 Ca1 86.09(9) . 2_546
O8 Ca1 Ca1 34.58(9) 2_546 2_546
O7 Ca1 Ca1 104.26(10) . 2_546
P1 Ca1 Ca1 150.84(6) . 2_546
Ca1 Ca1 Ca1 146.97(6) 2_556 2_546
O1 P1 O3 116.4(2) . .
O1 P1 O2 111.4(2) . .
O3 P1 O2 107.0(2) . .
O1 P1 C1 110.5(3) . .
O3 P1 C1 104.5(2) . .
O2 P1 C1 106.4(3) . .
O1 P1 Ca1 97.38(15) . .
O3 P1 Ca1 39.77(15) . .
O2 P1 Ca1 145.09(16) . .
C1 P1 Ca1 80.14(18) . .
O6 P2 O5 112.5(2) . .
O6 P2 O4 112.1(2) . .
O5 P2 O4 109.8(2) . .
O6 P2 C1 108.2(3) . .
O5 P2 C1 108.1(2) . .
O4 P2 C1 105.9(2) . .
O7 C1 C2 108.8(4) . .
O7 C1 P2 106.7(3) . .
C2 C1 P2 113.6(4) . .
O7 C1 P1 104.4(3) . .
C2 C1 P1 109.9(4) . .
P2 C1 P1 112.9(3) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
P1 O1 Ca1 148.0(2) . 2_656
P1 O2 H2 109.5 . .
P1 O3 Ca1 140.0(2) . 2_556
P1 O3 Ca1 116.8(2) . .
Ca1 O3 Ca1 103.11(14) 2_556 .
P2 O4 H4 109.5 . .
P2 O6 Ca1 129.8(2) . 2_656
C1 O7 Ca1 122.2(3) . .
C1 O7 H7 111.0 . .
Ca1 O7 H7 126.8 . .
Ca1 O8 Ca1 109.30(16) . 2_546
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O1 2.352(4) 2_656
Ca1 O3 2.405(4) 2_556
Ca1 O6 2.412(5) 2_656
Ca1 O3 2.437(4) .
Ca1 O8 2.474(4) .
Ca1 O9 2.493(4) .
Ca1 O8 2.570(4) 2_546
Ca1 O7 2.578(4) .
Ca1 P1 3.400(3) .
P1 O1 1.494(4) .
P1 O3 1.515(4) .
P1 O2 1.593(4) .
P1 C1 1.843(6) .
P2 O6 1.515(4) .
P2 O5 1.531(4) .
P2 O4 1.538(4) .
P2 C1 1.822(6) .
C1 O7 1.463(7) .
C1 C2 1.501(8) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
O1 Ca1 2.352(4) 2_656
O2 H2 0.8200 .
O3 Ca1 2.405(4) 2_556
O4 H4 0.8200 .
O6 Ca1 2.412(5) 2_656
O7 H7 0.8455 .
O8 Ca1 2.570(4) 2_546
