#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:12:59 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179656 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/09/4510982.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_4510982
loop_
_publ_author_name
'Zhang, Gao'
'Yao, Shi-Yan'
'Guo, Dong-Wei'
'Tian, Yun-Qi'
_publ_section_title
;
 Noncentrosymmetric and Homochiral Metal−Organic Frameworks of
 (S)-2-(1H-Imidazole1-yl) Propionic Acid
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2355
_journal_paper_doi               10.1021/cg1001368
_journal_volume                  10
_journal_year                    2010
_chemical_absolute_configuration rm
_chemical_formula_moiety         Co(C6H7N2O2)2
_chemical_formula_sum            'C12 H14 Co N4 O4'
_chemical_formula_weight         337.20
_chemical_name_common            'cobalt 2-(1H-imidazole-yl) propinate'
_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                   8.3992(10)
_cell_length_b                   12.6546(16)
_cell_length_c                   13.3111(16)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      none
_cell_measurement_theta_min      none
_cell_volume                     1414.8(3)
_computing_cell_refinement       'Bruker SAINT'
_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      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 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  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7028
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.234
_exptl_absorpt_correction_T_max  0.6935
_exptl_absorpt_correction_T_min  0.5397
_exptl_absorpt_correction_type   'empirical used sadabs'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       none
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.006(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2472
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0333
_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)+(0.0255P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                2127
_reflns_number_total             2472
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            4.CIF
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               4510982
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 0.88371(5) 0.03603(3) 0.26827(3) 0.03262(13) Uani 1 1 d .
N1 N 0.2341(3) 0.4038(2) 0.2695(2) 0.0353(6) Uani 1 1 d .
N2 N 0.4095(3) 0.2918(2) 0.32881(19) 0.0363(7) Uani 1 1 d .
N3 N 1.0252(3) -0.0214(2) 0.37917(18) 0.0379(7) Uani 1 1 d .
N4 N 1.2091(3) -0.0914(2) 0.47562(19) 0.0367(7) Uani 1 1 d .
O1 O 0.7683(3) 0.1371(2) 0.35237(17) 0.0483(7) Uani 1 1 d .
O2 O 0.5867(3) 0.1412(2) 0.23454(19) 0.0781(10) Uani 1 1 d .
O3 O 1.5287(3) -0.1095(2) 0.65308(17) 0.0511(7) Uani 1 1 d .
O4 O 1.3359(3) 0.0075(2) 0.64060(19) 0.0647(9) Uani 1 1 d .
C1 C 0.1745(4) 0.3040(3) 0.2621(3) 0.0439(9) Uani 1 1 d .
H1A H 0.0750 0.2867 0.2362 0.053 Uiso 1 1 calc R
C2 C 0.2812(4) 0.2340(3) 0.2979(3) 0.0498(10) Uani 1 1 d .
H2A H 0.2698 0.1609 0.3010 0.060 Uiso 1 1 calc R
C3 C 0.3768(4) 0.3929(3) 0.3101(2) 0.0369(8) Uani 1 1 d .
H3A H 0.4455 0.4487 0.3239 0.044 Uiso 1 1 calc R
C4 C 0.5536(4) 0.2523(3) 0.3792(2) 0.0407(9) Uani 1 1 d .
H4A H 0.6262 0.3124 0.3873 0.049 Uiso 1 1 calc R
C5 C 0.5159(5) 0.2110(4) 0.4828(3) 0.0755(16) Uani 1 1 d .
H5A H 0.4636 0.2651 0.5211 0.113 Uiso 1 1 calc R
H5B H 0.6128 0.1909 0.5159 0.113 Uiso 1 1 calc R
H5C H 0.4473 0.1506 0.4774 0.113 Uiso 1 1 calc R
C6 C 0.6387(4) 0.1702(3) 0.3149(2) 0.0383(9) Uani 1 1 d .
C7 C 0.9581(4) -0.0484(3) 0.4707(2) 0.0488(10) Uani 1 1 d .
H7A H 0.8520 -0.0386 0.4884 0.059 Uiso 1 1 calc R
C8 C 1.1757(4) -0.0487(3) 0.3853(2) 0.0373(8) Uani 1 1 d .
H8A H 1.2496 -0.0398 0.3340 0.045 Uiso 1 1 calc R
C9 C 1.0705(4) -0.0909(3) 0.5296(3) 0.0494(10) Uani 1 1 d .
H9A H 1.0569 -0.1154 0.5949 0.059 Uiso 1 1 calc R
C10 C 1.3625(4) -0.1301(3) 0.5142(2) 0.0440(9) Uani 1 1 d .
H10A H 1.3469 -0.2040 0.5337 0.053 Uiso 1 1 calc R
C11 C 1.4895(4) -0.1283(4) 0.4385(3) 0.0658(13) Uani 1 1 d .
H11A H 1.4560 -0.1672 0.3803 0.099 Uiso 1 1 calc R
H11B H 1.5839 -0.1601 0.4658 0.099 Uiso 1 1 calc R
H11C H 1.5118 -0.0565 0.4198 0.099 Uiso 1 1 calc R
C12 C 1.4088(4) -0.0692(3) 0.6100(2) 0.0402(9) 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'
N N 0.0061 0.0033 '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
O3 Co1 O1 109.11(11) 2_754 .
O3 Co1 N1 112.88(11) 2_754 3_645
O1 Co1 N1 116.33(11) . 3_645
O3 Co1 N3 121.65(11) 2_754 .
O1 Co1 N3 96.20(10) . .
N1 Co1 N3 99.91(11) 3_645 .
C3 N1 C1 105.4(3) . .
C3 N1 Co1 129.5(2) . 3_655
C1 N1 Co1 125.0(2) . 3_655
C3 N2 C2 107.2(3) . .
C3 N2 C4 125.5(3) . .
C2 N2 C4 127.2(3) . .
C8 N3 C7 105.8(3) . .
C8 N3 Co1 134.7(2) . .
C7 N3 Co1 119.3(2) . .
C8 N4 C9 106.9(3) . .
C8 N4 C10 128.8(3) . .
C9 N4 C10 124.3(3) . .
C6 O1 Co1 114.6(2) . .
C12 O3 Co1 117.9(2) . 2_755
C2 C1 N1 109.9(3) . .
C1 C2 N2 106.2(3) . .
N1 C3 N2 111.3(3) . .
N2 C4 C5 111.2(3) . .
N2 C4 C6 111.2(3) . .
C5 C4 C6 112.0(3) . .
O2 C6 O1 123.8(3) . .
O2 C6 C4 122.2(3) . .
O1 C6 C4 114.0(3) . .
C9 C7 N3 109.1(3) . .
N3 C8 N4 111.2(3) . .
C7 C9 N4 107.1(3) . .
C11 C10 N4 113.0(3) . .
C11 C10 C12 112.2(3) . .
N4 C10 C12 110.1(3) . .
O4 C12 O3 124.7(3) . .
O4 C12 C10 123.3(3) . .
O3 C12 C10 112.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 1.938(2) 2_754
Co1 O1 1.957(2) .
Co1 N1 2.008(3) 3_645
Co1 N3 2.030(3) .
N1 C3 1.322(4) .
N1 C1 1.363(4) .
N1 Co1 2.008(3) 3_655
N2 C3 1.332(4) .
N2 C2 1.366(4) .
N2 C4 1.471(4) .
N3 C8 1.312(4) .
N3 C7 1.385(4) .
N4 C8 1.348(4) .
N4 C9 1.368(4) .
N4 C10 1.471(4) .
O1 C6 1.269(4) .
O2 C6 1.212(4) .
O3 C12 1.266(4) .
O3 Co1 1.938(2) 2_755
O4 C12 1.217(4) .
C1 C2 1.347(4) .
C4 C5 1.509(5) .
C4 C6 1.524(4) .
C7 C9 1.340(5) .
C10 C11 1.468(5) .
C10 C12 1.539(4) .
