#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/62/4506271.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_4506271
loop_
_publ_author_name
'Zhang, Xin'
'Huang, Yuan-Yuan'
'Zhang, Ming-Jian'
'Zhang, Jian'
'Yao, Yuan-Gen'
_publ_section_title
;
 A Series of Ca(II) or Ba(II) Inorganic--Organic Hybrid Frameworks Based
 on Aromatic Polycarboxylate Ligands with the Inorganic M--O--M (M = Ca,
 Ba) Connectivity from 1D to 3D
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3231
_journal_paper_doi               10.1021/cg3003756
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         C8H6CaO5
_chemical_formula_sum            'C8 H6 Ca O5'
_chemical_formula_weight         222.21
_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                 98.910(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2023(7)
_cell_length_b                   6.6774(4)
_cell_length_c                   11.9840(8)
_cell_measurement_reflns_used    832
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.7711
_cell_measurement_theta_min      2.7015
_cell_volume                     885.61(10)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.749
_diffrn_measured_fraction_theta_max 0.749
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2321
_diffrn_reflns_theta_full        24.82
_diffrn_reflns_theta_max         24.82
_diffrn_reflns_theta_min         3.44
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             490
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0293
_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)+(0.0295P)²+0.3960P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0702
_reflns_number_gt                991
_reflns_number_total             1529
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3003756_si_001.cif
_cod_data_source_block           Compound-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        C8H6CaO5
_cod_database_code               4506271
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.44242(5) 0.11917(7) 0.30615(4) 0.0151(2) Uani 1 1 d .
C1 C 0.7686(2) 0.1401(4) 0.1507(2) 0.0166(7) Uani 1 1 d .
C2 C 0.8635(3) 0.0184(4) 0.1974(2) 0.0287(8) Uani 1 1 d .
H2A H 0.8507 -0.0809 0.2486 0.034 Uiso 1 1 calc R
C3 C 0.9768(3) 0.0438(5) 0.1683(3) 0.0355(8) Uani 1 1 d .
H3A H 1.0408 -0.0353 0.2017 0.043 Uiso 1 1 calc R
C4 C 0.9952(3) 0.1861(5) 0.0896(3) 0.0332(8) Uani 1 1 d .
H4A H 1.0715 0.2021 0.0694 0.040 Uiso 1 1 calc R
C5 C 0.9009(3) 0.3049(4) 0.0410(2) 0.0249(7) Uani 1 1 d .
H5A H 0.9136 0.3988 -0.0133 0.030 Uiso 1 1 calc R
C6 C 0.7871(2) 0.2859(4) 0.0720(2) 0.0172(7) Uani 1 1 d .
C7 C 0.6481(3) 0.1195(4) 0.1867(2) 0.0160(7) Uani 1 1 d .
C8 C 0.6828(2) 0.4060(4) 0.0124(2) 0.0180(7) Uani 1 1 d .
O1 O 0.61207(17) -0.0485(3) 0.21457(15) 0.0231(5) Uani 1 1 d .
O1W O 0.32366(18) 0.0881(3) 0.12435(15) 0.0311(5) Uani 1 1 d .
H1WA H 0.3312 0.1755 0.0743 0.037 Uiso 1 1 d R
H1WB H 0.3358 -0.0156 0.0865 0.037 Uiso 1 1 d R
O2 O 0.58491(16) 0.2742(3) 0.19191(14) 0.0190(5) Uani 1 1 d .
O3 O 0.67011(18) 0.5854(3) 0.04119(15) 0.0260(5) Uani 1 1 d .
O4 O 0.61549(17) 0.3151(3) -0.06410(15) 0.0286(5) 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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Ca1 O2 157.25(7) 2_655 2_645
O1 Ca1 O4 93.99(7) 2_655 4_566
O2 Ca1 O4 106.09(7) 2_645 4_566
O1 Ca1 O1W 83.34(7) 2_655 .
O2 Ca1 O1W 82.36(6) 2_645 .
O4 Ca1 O1W 156.39(7) 4_566 .
O1 Ca1 O3 90.63(6) 2_655 2_645
O2 Ca1 O3 79.21(6) 2_645 2_645
O4 Ca1 O3 89.42(7) 4_566 2_645
O1W Ca1 O3 114.00(7) . 2_645
O1 Ca1 O2 73.83(6) 2_655 .
O2 Ca1 O2 121.01(5) 2_645 .
O4 Ca1 O2 75.53(6) 4_566 .
O1W Ca1 O2 81.23(6) . .
O3 Ca1 O2 157.25(6) 2_645 .
O1 Ca1 O1 124.73(5) 2_655 .
O2 Ca1 O1 71.48(6) 2_645 .
O4 Ca1 O1 77.01(6) 4_566 .
O1W Ca1 O1 85.25(6) . .
O3 Ca1 O1 142.42(6) 2_645 .
O2 Ca1 O1 50.99(6) . .
O1 Ca1 C7 99.42(7) 2_655 .
O2 Ca1 C7 97.00(7) 2_645 .
O4 Ca1 C7 71.71(7) 4_566 .
O1W Ca1 C7 85.55(7) . .
O3 Ca1 C7 159.07(7) 2_645 .
O2 Ca1 C7 25.64(6) . .
O1 Ca1 C7 25.69(6) . .
O1 Ca1 C8 112.06(7) 2_655 2_645
O2 Ca1 C8 57.65(6) 2_645 2_645
O4 Ca1 C8 92.19(7) 4_566 2_645
O1W Ca1 C8 110.60(7) . 2_645
O3 Ca1 C8 21.88(6) 2_645 2_645
O2 Ca1 C8 166.95(7) . 2_645
O1 Ca1 C8 122.56(7) . 2_645
C7 Ca1 C8 145.69(8) . 2_645
O1 Ca1 Ca1 39.96(4) 2_655 2_655
O2 Ca1 Ca1 154.75(5) 2_645 2_655
O4 Ca1 Ca1 77.48(5) 4_566 2_655
O1W Ca1 Ca1 85.78(5) . 2_655
O3 Ca1 Ca1 126.04(5) 2_645 2_655
O2 Ca1 Ca1 34.58(4) . 2_655
O1 Ca1 Ca1 85.42(4) . 2_655
C7 Ca1 Ca1 59.78(5) . 2_655
C8 Ca1 Ca1 147.55(5) 2_645 2_655
O1 Ca1 Ca1 152.22(5) 2_655 2_645
O2 Ca1 Ca1 37.33(4) 2_645 2_645
O4 Ca1 Ca1 96.09(5) 4_566 2_645
O1W Ca1 Ca1 77.12(5) . 2_645
O3 Ca1 Ca1 115.24(5) 2_645 2_645
O2 Ca1 Ca1 83.75(4) . 2_645
O1 Ca1 Ca1 34.83(4) . 2_645
C7 Ca1 Ca1 59.87(5) . 2_645
C8 Ca1 Ca1 93.36(5) 2_645 2_645
Ca1 Ca1 Ca1 118.07(3) 2_655 2_645
C2 C1 C6 119.9(3) . .
C2 C1 C7 120.2(2) . .
C6 C1 C7 119.9(2) . .
C3 C2 C1 120.3(3) . .
C3 C2 H2A 119.8 . .
C1 C2 H2A 119.8 . .
C4 C3 C2 120.0(3) . .
C4 C3 H3A 120.0 . .
C2 C3 H3A 120.0 . .
C3 C4 C5 120.1(3) . .
C3 C4 H4A 119.9 . .
C5 C4 H4A 119.9 . .
C4 C5 C6 120.7(3) . .
C4 C5 H5A 119.7 . .
C6 C5 H5A 119.7 . .
C5 C6 C1 119.0(3) . .
C5 C6 C8 120.2(2) . .
C1 C6 C8 120.5(2) . .
O1 C7 O2 120.9(2) . .
O1 C7 C1 120.3(2) . .
O2 C7 C1 118.8(2) . .
O1 C7 Ca1 63.52(13) . .
O2 C7 Ca1 58.62(13) . .
C1 C7 Ca1 166.49(18) . .
O4 C8 O3 125.6(3) . .
O4 C8 C6 115.2(2) . .
O3 C8 C6 119.2(2) . .
O4 C8 Ca1 116.69(17) . 2_655
O3 C8 Ca1 44.87(12) . 2_655
C6 C8 Ca1 108.26(16) . 2_655
C7 O1 Ca1 157.36(17) . 2_645
C7 O1 Ca1 90.79(15) . .
Ca1 O1 Ca1 105.21(7) 2_645 .
Ca1 O1W H1WA 118.9 . .
Ca1 O1W H1WB 116.5 . .
H1WA O1W H1WB 98.1 . .
C7 O2 Ca1 152.76(17) . 2_655
C7 O2 Ca1 95.74(15) . .
Ca1 O2 Ca1 108.09(7) 2_655 .
C8 O3 Ca1 113.25(15) . 2_655
C8 O4 Ca1 137.93(18) . 4_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O1 2.3046(18) 2_655
Ca1 O2 2.3246(17) 2_645
Ca1 O4 2.331(2) 4_566
Ca1 O1W 2.3794(19) .
Ca1 O3 2.3876(19) 2_645
Ca1 O2 2.4840(17) .
Ca1 O1 2.5916(18) .
Ca1 C7 2.895(3) .
Ca1 C8 3.109(3) 2_645
Ca1 Ca1 3.8937(6) 2_655
Ca1 Ca1 3.8937(6) 2_645
C1 C2 1.385(4) .
C1 C6 1.393(4) .
C1 C7 1.486(4) .
C2 C3 1.378(4) .
C2 H2A 0.9300 .
C3 C4 1.376(4) .
C3 H3A 0.9300 .
C4 C5 1.376(4) .
C4 H4A 0.9300 .
C5 C6 1.388(3) .
C5 H5A 0.9300 .
C6 C8 1.504(4) .
C7 O1 1.255(3) .
C7 O2 1.259(3) .
C8 O4 1.250(3) .
C8 O3 1.261(3) .
C8 Ca1 3.109(3) 2_655
O1 Ca1 2.3046(18) 2_645
O1W H1WA 0.8500 .
O1W H1WB 0.8500 .
O2 Ca1 2.3246(17) 2_655
O3 Ca1 2.3876(19) 2_655
O4 Ca1 2.331(2) 4_565
