#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/24/2212438.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2212438
loop_
_publ_author_name
'Odabaşoğlu, Mustafa'
'Büyükgüngör, Orhan'
_publ_section_title
;
 catena-Poly[[diaquacalcium(II)]-di-μ-2-formylbenzoato]
;
_journal_coeditor_code           AT2220
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m712
_journal_page_last               m714
_journal_paper_doi               10.1107/S160053680700565X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ca (C8 H5 O3)2 (H2 O)2]'
_chemical_formula_moiety         'C16 H14 Ca O8'
_chemical_formula_sum            'C16 H14 Ca O8'
_chemical_formula_weight         374.35
_chemical_name_systematic
;
catena-Poly[[diaquacalcium(II)]-di-l-2-formylbenzoato]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 92.841(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.6551(12)
_cell_length_b                   11.4489(7)
_cell_length_c                   7.8557(5)
_cell_measurement_reflns_used    14318
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      2.09
_cell_volume                     1675.76(18)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            14318
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.416
_exptl_absorpt_correction_T_max  0.9497
_exptl_absorpt_correction_T_min  0.7995
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.770
_exptl_crystal_size_mid          0.417
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1652
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0298
_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/[σ²(Fo²)+(0.0409P)²+1.0481P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0771
_reflns_number_gt                1487
_reflns_number_total             1652
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            at2220.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2212438
_cod_database_fobs_code          2212438
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
C C1 0.41561(8) 0.34852(14) 0.11916(18) 0.0311(3) Uani d . 1
C C2 0.38387(9) 0.23054(14) 0.07905(18) 0.0351(3) Uani d . 1
C C3 0.31801(9) 0.19564(15) 0.1410(2) 0.0398(4) Uani d . 1
C C4 0.29228(13) 0.08361(18) 0.1046(2) 0.0590(6) Uani d . 1
H H4 0.2480 0.0607 0.1426 0.071 Uiso calc R 1
C C5 0.33143(16) 0.00763(19) 0.0139(3) 0.0734(7) Uani d . 1
H H5 0.3145 -0.0677 -0.0065 0.088 Uiso calc R 1
C C6 0.39600(16) 0.04173(19) -0.0479(3) 0.0702(7) Uani d . 1
H H6 0.4223 -0.0105 -0.1105 0.084 Uiso calc R 1
C C7 0.42190(11) 0.15343(17) -0.0173(2) 0.0509(5) Uani d . 1
H H7 0.4650 0.1766 -0.0616 0.061 Uiso calc R 1
C C8 0.27310(9) 0.27466(19) 0.2374(2) 0.0483(4) Uani d . 1
H H8 0.2864 0.3528 0.2457 0.058 Uiso calc R 1
O O1 0.41328(7) 0.38686(11) 0.26806(14) 0.0443(3) Uani d . 1
O O2 0.44600(6) 0.40277(10) 0.00506(14) 0.0380(3) Uani d . 1
O O3 0.22019(8) 0.24407(18) 0.3062(2) 0.0797(5) Uani d . 1
O O4 0.41718(7) 0.67592(14) 0.11035(16) 0.0538(4) Uani d D 1
Ca Ca1 0.5000 0.54575(4) 0.2500 0.02744(13) Uani d S 1
H H4A 0.3777(10) 0.694(2) 0.142(3) 0.069(7) Uiso d D 1
H H4B 0.4114(13) 0.667(2) 0.007(2) 0.080(8) Uiso d D 1
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'
O O 0.0106 0.0060 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 C1 O1 . . 122.27(14) ?
O2 C1 C2 . . 119.00(13) ?
O1 C1 C2 . . 118.66(13) ?
O2 C1 Ca1 . . 67.10(8) ?
O1 C1 Ca1 . . 56.04(8) ?
C2 C1 Ca1 . . 166.50(10) ?
C7 C2 C3 . . 119.38(16) ?
C7 C2 C1 . . 118.81(15) ?
C3 C2 C1 . . 121.78(14) ?
C4 C3 C2 . . 119.32(18) ?
C4 C3 C8 . . 118.24(17) ?
C2 C3 C8 . . 122.39(15) ?
C5 C4 C3 . . 120.5(2) ?
C5 C4 H4 . . 119.7 ?
C3 C4 H4 . . 119.7 ?
C4 C5 C6 . . 120.3(2) ?
C4 C5 H5 . . 119.8 ?
C6 C5 H5 . . 119.8 ?
C5 C6 C7 . . 120.3(2) ?
C5 C6 H6 . . 119.9 ?
C7 C6 H6 . . 119.9 ?
C2 C7 C6 . . 120.1(2) ?
C2 C7 H7 . . 119.9 ?
C6 C7 H7 . . 119.9 ?
O3 C8 C3 . . 123.7(2) ?
O3 C8 H8 . . 118.1 ?
C3 C8 H8 . . 118.1 ?
C1 O1 Ca1 . . 98.80(9) ?
C1 O2 Ca1 . 5_665 163.86(11) ?
C1 O2 Ca1 . . 87.51(9) ?
Ca1 O2 Ca1 5_665 . 107.18(4) ?
Ca1 O4 H4A . . 126.7(17) ?
Ca1 O4 H4B . . 115.2(17) ?
H4A O4 H4B . . 105(2) ?
O2 Ca1 O2 5_665 6_566 151.10(6) ?
O2 Ca1 O4 5_665 2_655 86.58(4) ?
O2 Ca1 O4 6_566 2_655 75.32(4) ?
O2 Ca1 O4 5_665 . 75.32(4) ?
O2 Ca1 O4 6_566 . 86.58(4) ?
O4 Ca1 O4 2_655 . 102.29(8) ?
O2 Ca1 O1 5_665 . 123.13(4) ?
O2 Ca1 O1 6_566 . 79.92(4) ?
O4 Ca1 O1 2_655 . 149.05(4) ?
O4 Ca1 O1 . . 94.39(5) ?
O2 Ca1 O1 5_665 2_655 79.92(4) ?
O2 Ca1 O1 6_566 2_655 123.13(4) ?
O4 Ca1 O1 2_655 2_655 94.39(5) ?
O4 Ca1 O1 . 2_655 149.05(4) ?
O1 Ca1 O1 . 2_655 83.76(7) ?
O2 Ca1 O2 5_665 . 72.82(4) ?
O2 Ca1 O2 6_566 . 126.85(4) ?
O4 Ca1 O2 2_655 . 157.82(4) ?
O4 Ca1 O2 . . 80.74(4) ?
O1 Ca1 O2 . . 50.32(3) ?
O1 Ca1 O2 2_655 . 74.36(4) ?
O2 Ca1 O2 5_665 2_655 126.85(4) ?
O2 Ca1 O2 6_566 2_655 72.82(4) ?
O4 Ca1 O2 2_655 2_655 80.74(4) ?
O4 Ca1 O2 . 2_655 157.82(4) ?
O1 Ca1 O2 . 2_655 74.36(4) ?
O1 Ca1 O2 2_655 2_655 50.32(3) ?
O2 Ca1 O2 . 2_655 104.84(5) ?
O2 Ca1 C1 5_665 . 98.05(4) ?
O2 Ca1 C1 6_566 . 104.31(4) ?
O4 Ca1 C1 2_655 . 167.87(5) ?
O4 Ca1 C1 . . 89.75(5) ?
O1 Ca1 C1 . . 25.16(4) ?
O1 Ca1 C1 2_655 . 75.52(4) ?
O2 Ca1 C1 . . 25.39(4) ?
O2 Ca1 C1 2_655 . 87.55(4) ?
O2 Ca1 C1 5_665 2_655 104.31(4) ?
O2 Ca1 C1 6_566 2_655 98.05(4) ?
O4 Ca1 C1 2_655 2_655 89.75(5) ?
O4 Ca1 C1 . 2_655 167.87(5) ?
O1 Ca1 C1 . 2_655 75.52(4) ?
O1 Ca1 C1 2_655 2_655 25.16(4) ?
O2 Ca1 C1 . 2_655 87.55(4) ?
O2 Ca1 C1 2_655 2_655 25.39(4) ?
C1 Ca1 C1 . 2_655 78.26(6) ?
O2 Ca1 Ca1 5_665 5_665 39.11(3) ?
O2 Ca1 Ca1 6_566 5_665 154.76(3) ?
O4 Ca1 Ca1 2_655 5_665 125.22(3) ?
O4 Ca1 Ca1 . 5_665 75.32(3) ?
O1 Ca1 Ca1 . 5_665 84.03(3) ?
O1 Ca1 Ca1 2_655 5_665 73.76(3) ?
O2 Ca1 Ca1 . 5_665 33.71(2) ?
O2 Ca1 Ca1 2_655 5_665 121.17(3) ?
C1 Ca1 Ca1 . 5_665 58.99(3) ?
C1 Ca1 Ca1 2_655 5_665 96.63(3) ?
O2 Ca1 Ca1 5_665 5_666 154.76(3) ?
O2 Ca1 Ca1 6_566 5_666 39.11(3) ?
O4 Ca1 Ca1 2_655 5_666 75.32(3) ?
O4 Ca1 Ca1 . 5_666 125.22(3) ?
O1 Ca1 Ca1 . 5_666 73.76(3) ?
O1 Ca1 Ca1 2_655 5_666 84.03(3) ?
O2 Ca1 Ca1 . 5_666 121.17(3) ?
O2 Ca1 Ca1 2_655 5_666 33.71(2) ?
C1 Ca1 Ca1 . 5_666 96.63(3) ?
C1 Ca1 Ca1 2_655 5_666 58.99(3) ?
Ca1 Ca1 Ca1 5_665 5_666 150.14(2) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O2 . 1.2495(18) ?
C1 O1 . 1.2521(18) ?
C1 C2 . 1.502(2) ?
C1 Ca1 . 2.9109(15) ?
C2 C7 . 1.381(2) ?
C2 C3 . 1.402(2) ?
C3 C4 . 1.394(2) ?
C3 C8 . 1.469(3) ?
C4 C5 . 1.360(4) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.377(4) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.384(3) ?
C6 H6 . 0.9300 ?
C7 H7 . 0.9300 ?
C8 O3 . 1.201(2) ?
C8 H8 . 0.9300 ?
O1 Ca1 . 2.4432(11) y
O2 Ca1 5_665 2.3616(10) y
O2 Ca1 . 2.6841(12) y
O4 Ca1 . 2.3757(13) y
O4 H4A . 0.814(15) ?
O4 H4B . 0.820(16) ?
Ca1 C1 2_655 2.9109(15) ?
Ca1 Ca1 5_665 4.0651(3) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O4 H4A O3 4 0.814(15) 1.977(16) 2.7878(19) 174(2)
O4 H4B O1 6_565 0.820(16) 1.977(16) 2.7808(17) 167(2)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O2 C1 C2 C7 . . 41.7(2)
O1 C1 C2 C7 . . -135.36(17)
Ca1 C1 C2 C7 . . -72.1(5)
O2 C1 C2 C3 . . -140.32(15)
O1 C1 C2 C3 . . 42.7(2)
Ca1 C1 C2 C3 . . 105.9(4)
C7 C2 C3 C4 . . 0.2(2)
C1 C2 C3 C4 . . -177.82(15)
C7 C2 C3 C8 . . -177.11(16)
C1 C2 C3 C8 . . 4.9(2)
C2 C3 C4 C5 . . 1.8(3)
C8 C3 C4 C5 . . 179.19(19)
C3 C4 C5 C6 . . -2.1(3)
C4 C5 C6 C7 . . 0.5(4)
C3 C2 C7 C6 . . -1.8(3)
C1 C2 C7 C6 . . 176.25(17)
C5 C6 C7 C2 . . 1.5(3)
C4 C3 C8 O3 . . 10.3(3)
C2 C3 C8 O3 . . -172.36(17)
O2 C1 O1 Ca1 . . -11.48(17)
C2 C1 O1 Ca1 . . 165.44(11)
O1 C1 O2 Ca1 . 5_665 166.2(3)
C2 C1 O2 Ca1 . 5_665 -10.7(5)
Ca1 C1 O2 Ca1 . 5_665 155.9(4)
O1 C1 O2 Ca1 . . 10.33(15)
C2 C1 O2 Ca1 . . -166.59(12)
C1 O1 Ca1 O2 . 5_665 4.66(12)
C1 O1 Ca1 O2 . 6_566 165.71(11)
C1 O1 Ca1 O4 . 2_655 -157.11(11)
C1 O1 Ca1 O4 . . 79.98(10)
C1 O1 Ca1 O1 . 2_655 -68.99(9)
C1 O1 Ca1 O2 . . 5.84(9)
C1 O1 Ca1 O2 . 2_655 -119.46(10)
C1 O1 Ca1 C1 . 2_655 -93.18(11)
C1 O1 Ca1 Ca1 . 5_665 5.26(10)
C1 O1 Ca1 Ca1 . 5_666 -154.56(11)
C1 O2 Ca1 O2 . 5_665 173.17(11)
Ca1 O2 Ca1 O2 5_665 5_665 0.0
C1 O2 Ca1 O2 . 6_566 -30.85(10)
Ca1 O2 Ca1 O2 5_665 6_566 155.98(5)
C1 O2 Ca1 O4 . 2_655 150.68(13)
Ca1 O2 Ca1 O4 5_665 2_655 -22.49(14)
C1 O2 Ca1 O4 . . -109.44(9)
Ca1 O2 Ca1 O4 5_665 . 77.39(5)
C1 O2 Ca1 O1 . . -5.79(9)
Ca1 O2 Ca1 O1 5_665 . -178.96(7)
C1 O2 Ca1 O1 . 2_655 89.12(9)
Ca1 O2 Ca1 O1 5_665 2_655 -84.05(5)
C1 O2 Ca1 O2 . 2_655 48.59(8)
Ca1 O2 Ca1 O2 5_665 2_655 -124.58(5)
Ca1 O2 Ca1 C1 5_665 . -173.17(11)
C1 O2 Ca1 C1 . 2_655 67.37(10)
Ca1 O2 Ca1 C1 5_665 2_655 -105.80(5)
C1 O2 Ca1 Ca1 . 5_665 173.17(11)
C1 O2 Ca1 Ca1 . 5_666 16.31(9)
Ca1 O2 Ca1 Ca1 5_665 5_666 -156.86(3)
O2 C1 Ca1 O2 . 5_665 -6.59(11)
O1 C1 Ca1 O2 . 5_665 -176.06(10)
C2 C1 Ca1 O2 . 5_665 113.1(4)
O2 C1 Ca1 O2 . 6_566 154.95(9)
O1 C1 Ca1 O2 . 6_566 -14.52(11)
C2 C1 Ca1 O2 . 6_566 -85.4(4)
O2 C1 Ca1 O4 . 2_655 -118.3(2)
O1 C1 Ca1 O4 . 2_655 72.2(2)
C2 C1 Ca1 O4 . 2_655 1.3(6)
O2 C1 Ca1 O4 . . 68.55(9)
O1 C1 Ca1 O4 . . -100.92(10)
C2 C1 Ca1 O4 . . -171.8(4)
O2 C1 Ca1 O1 . . 169.47(16)
C2 C1 Ca1 O1 . . -70.9(4)
O2 C1 Ca1 O1 . 2_655 -83.94(9)
O1 C1 Ca1 O1 . 2_655 106.59(11)
C2 C1 Ca1 O1 . 2_655 35.7(4)
O1 C1 Ca1 O2 . . -169.47(16)
C2 C1 Ca1 O2 . . 119.7(5)
O2 C1 Ca1 O2 . 2_655 -133.47(8)
O1 C1 Ca1 O2 . 2_655 57.05(10)
C2 C1 Ca1 O2 . 2_655 -13.8(4)
O2 C1 Ca1 C1 . 2_655 -109.63(10)
O1 C1 Ca1 C1 . 2_655 80.90(10)
C2 C1 Ca1 C1 . 2_655 10.0(4)
O2 C1 Ca1 Ca1 . 5_665 -4.42(7)
O1 C1 Ca1 Ca1 . 5_665 -173.89(11)
C2 C1 Ca1 Ca1 . 5_665 115.2(4)
O2 C1 Ca1 Ca1 . 5_666 -166.00(8)
O1 C1 Ca1 Ca1 . 5_666 24.53(10)
C2 C1 Ca1 Ca1 . 5_666 -46.3(4)
