#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:28:07 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179580 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/45/4504576.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_4504576
loop_
_publ_author_name
'Zhang, Guoqi'
'Yang, Guoqiang'
'Ma, Jin Shi'
_publ_section_title
;
 Versatile Framework Solids Constructed from Divalent Transition Metals
 and Citric Acid:  Syntheses, Crystal Structures, and Thermal
 Behaviors
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              375
_journal_paper_doi               10.1021/cg0503245
_journal_volume                  6
_journal_year                    2006
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C6 H8 Co O8'
_chemical_formula_weight         267.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.9160(9)
_cell_length_b                   10.4229(15)
_cell_length_c                   13.453(2)
_cell_measurement_reflns_used    2404
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.15
_cell_measurement_theta_min      2.47
_cell_volume                     829.5(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4648
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    2.095
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.004(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1690
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0269
_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/[σ²(Fo²)+(0.0314P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0628
_reflns_number_gt                1571
_reflns_number_total             1690
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0503245si20050906_104340.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               4504576
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
Co1 Co 0.57952(6) 0.33282(4) 0.54997(3) 0.01136(11) Uani 1 1 d .
O1 O 0.4559(4) 0.4961(2) 0.61272(16) 0.0135(5) Uani 1 1 d .
H1 H 0.514(7) 0.570(4) 0.631(3) 0.039(13) Uiso 1 1 d .
O2 O 0.2115(3) 0.3281(2) 0.51931(14) 0.0129(4) Uani 1 1 d .
O3 O -0.0993(4) 0.3723(2) 0.60804(16) 0.0201(5) Uani 1 1 d .
O4 O 0.4755(4) 0.2337(2) 0.67873(15) 0.0146(5) Uani 1 1 d .
O5 O 0.3879(4) 0.2210(2) 0.83888(16) 0.0179(5) Uani 1 1 d .
O6 O 0.0957(6) 0.6283(2) 0.49905(18) 0.0291(6) Uani 1 1 d .
H6 H 0.114(7) 0.673(4) 0.445(3) 0.051(13) Uiso 1 1 d .
O7 O 0.1267(4) 0.8054(2) 0.5899(2) 0.0285(6) Uani 1 1 d .
C1 C 0.2388(5) 0.4760(3) 0.6570(2) 0.0095(6) Uani 1 1 d .
C2 C 0.1035(6) 0.3866(3) 0.5880(2) 0.0110(6) Uani 1 1 d .
C3 C 0.2712(6) 0.4094(3) 0.7578(2) 0.0139(7) Uani 1 1 d .
H3A H 0.3576 0.4663 0.8003 0.017 Uiso 1 1 calc R
H3B H 0.1236 0.3986 0.7880 0.017 Uiso 1 1 calc R
C4 C 0.3880(5) 0.2796(3) 0.7567(2) 0.0123(6) Uani 1 1 d .
C5 C 0.1159(5) 0.6030(3) 0.6729(2) 0.0121(7) Uani 1 1 d .
H5A H -0.0391 0.5851 0.6917 0.015 Uiso 1 1 calc R
H5B H 0.1868 0.6479 0.7278 0.015 Uiso 1 1 calc R
C6 C 0.1146(5) 0.6903(3) 0.5832(2) 0.0164(7) Uani 1 1 d .
O8 O 0.6562(5) 0.4317(2) 0.41918(19) 0.0242(6) Uani 1 1 d .
H8A H 0.646(7) 0.508(5) 0.422(3) 0.036 Uiso 1 1 d .
H8B H 0.778(8) 0.404(4) 0.397(3) 0.036 Uiso 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'
Co Co 0.3494 0.9721 '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 Co1 O2 177.28(9) . 4_556
O1 Co1 O8 90.85(10) . .
O2 Co1 O8 86.48(10) 4_556 .
O1 Co1 O3 90.39(9) . 1_655
O2 Co1 O3 89.15(8) 4_556 1_655
O8 Co1 O3 91.16(10) . 1_655
O1 Co1 O4 87.96(9) . .
O2 Co1 O4 94.74(8) 4_556 .
O8 Co1 O4 175.56(10) . .
O3 Co1 O4 93.13(9) 1_655 .
O1 Co1 O2 75.10(9) . .
O2 Co1 O2 105.57(6) 4_556 .
O8 Co1 O2 93.87(9) . .
O3 Co1 O2 164.69(8) 1_655 .
O4 Co1 O2 81.69(8) . .
C1 O1 Co1 111.86(17) . .
C1 O1 H1 111(3) . .
Co1 O1 H1 135(3) . .
C2 O2 Co1 121.56(19) . 4_456
C2 O2 Co1 110.22(19) . .
Co1 O2 Co1 118.15(10) 4_456 .
C2 O3 Co1 145.2(2) . 1_455
C4 O4 Co1 128.0(2) . .
C6 O6 H6 116(3) . .
O1 C1 C5 111.0(2) . .
O1 C1 C3 108.7(3) . .
C5 C1 C3 109.2(2) . .
O1 C1 C2 107.7(2) . .
C5 C1 C2 111.2(3) . .
C3 C1 C2 108.9(2) . .
O3 C2 O2 125.7(3) . .
O3 C2 C1 116.4(3) . .
O2 C2 C1 117.7(3) . .
C4 C3 C1 116.8(3) . .
C4 C3 H3A 108.1 . .
C1 C3 H3A 108.1 . .
C4 C3 H3B 108.1 . .
C1 C3 H3B 108.1 . .
H3A C3 H3B 107.3 . .
O5 C4 O4 122.9(3) . .
O5 C4 C3 115.0(3) . .
O4 C4 C3 122.1(3) . .
C6 C5 C1 114.4(3) . .
C6 C5 H5A 108.7 . .
C1 C5 H5A 108.7 . .
C6 C5 H5B 108.7 . .
C1 C5 H5B 108.7 . .
H5A C5 H5B 107.6 . .
O7 C6 O6 124.2(3) . .
O7 C6 C5 122.6(3) . .
O6 C6 C5 113.2(3) . .
Co1 O8 H8A 116(3) . .
Co1 O8 H8B 109(3) . .
H8A O8 H8B 115(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.036(2) .
Co1 O2 2.072(2) 4_556
Co1 O8 2.089(3) .
Co1 O3 2.095(2) 1_655
Co1 O4 2.109(2) .
Co1 O2 2.217(2) .
O1 C1 1.431(4) .
O1 H1 0.88(4) .
O2 C2 1.278(4) .
O2 Co1 2.072(2) 4_456
O3 C2 1.239(4) .
O3 Co1 2.095(2) 1_455
O4 C4 1.264(4) .
O5 C4 1.263(4) .
O6 C6 1.308(4) .
O6 H6 0.87(4) .
O7 C6 1.205(4) .
C1 C5 1.525(4) .
C1 C3 1.536(4) .
C1 C2 1.539(4) .
C3 C4 1.519(4) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C5 C6 1.511(4) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
O8 H8A 0.80(5) .
O8 H8B 0.83(5) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O8 H8B O4 0.83(5) 2.12(5) 2.876(4) 152(4) 4_556
O8 H8A O7 0.80(5) 1.96(5) 2.749(3) 172(4) 4_566
O6 H6 O5 0.87(4) 1.81(4) 2.668(3) 171(4) 2_564
O1 H1 O5 0.88(4) 1.72(4) 2.602(3) 175(4) 3_656
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 Co1 O1 C1 142.2(18) 4_556 .
O8 Co1 O1 C1 131.26(19) . .
O3 Co1 O1 C1 -137.58(19) 1_655 .
O4 Co1 O1 C1 -44.46(18) . .
O2 Co1 O1 C1 37.47(18) . .
O1 Co1 O2 C2 -29.50(19) . .
O2 Co1 O2 C2 153.2(2) 4_556 .
O8 Co1 O2 C2 -119.4(2) . .
O3 Co1 O2 C2 -10.4(5) 1_655 .
O4 Co1 O2 C2 60.59(19) . .
O1 Co1 O2 Co1 -175.56(13) . 4_456
O2 Co1 O2 Co1 7.17(5) 4_556 4_456
O8 Co1 O2 Co1 94.59(12) . 4_456
O3 Co1 O2 Co1 -156.5(3) 1_655 4_456
O4 Co1 O2 Co1 -85.47(11) . 4_456
O1 Co1 O4 C4 -3.6(2) . .
O2 Co1 O4 C4 176.1(2) 4_556 .
O8 Co1 O4 C4 -78.1(13) . .
O3 Co1 O4 C4 86.7(3) 1_655 .
O2 Co1 O4 C4 -78.9(2) . .
Co1 O1 C1 C5 -161.5(2) . .
Co1 O1 C1 C3 78.4(2) . .
Co1 O1 C1 C2 -39.4(2) . .
Co1 O3 C2 O2 -32.8(6) 1_455 .
Co1 O3 C2 C1 151.6(3) 1_455 .
Co1 O2 C2 O3 -14.4(4) 4_456 .
Co1 O2 C2 O3 -159.1(3) . .
Co1 O2 C2 C1 161.14(18) 4_456 .
Co1 O2 C2 C1 16.4(3) . .
O1 C1 C2 O3 -170.8(3) . .
C5 C1 C2 O3 -48.9(3) . .
C3 C1 C2 O3 71.5(3) . .
O1 C1 C2 O2 13.2(3) . .
C5 C1 C2 O2 135.1(3) . .
C3 C1 C2 O2 -104.5(3) . .
O1 C1 C3 C4 -59.7(3) . .
C5 C1 C3 C4 179.1(3) . .
C2 C1 C3 C4 57.5(4) . .
Co1 O4 C4 O5 -160.0(2) . .
Co1 O4 C4 C3 21.0(4) . .
C1 C3 C4 O5 -172.0(3) . .
C1 C3 C4 O4 7.1(4) . .
O1 C1 C5 C6 48.5(4) . .
C3 C1 C5 C6 168.3(3) . .
C2 C1 C5 C6 -71.5(3) . .
C1 C5 C6 O7 -144.4(3) . .
C1 C5 C6 O6 36.6(4) . .
