#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/69/4506930.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_4506930
loop_
_publ_author_name
'Yang, Weiting'
'Guo, Min'
'Yi, Fei-Yan'
'Sun, Zhong-Ming'
_publ_section_title
;
 Construction of Three-Dimensional Cobalt(II)-Based Metal--Organic
 Frameworks by Synergy between Rigid and Semirigid Ligands
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5529
_journal_paper_doi               10.1021/cg301094h
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C17.25 H13 Co0.5 N2 O3'
_chemical_formula_weight         325.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_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            16
_cell_length_a                   26.658(2)
_cell_length_b                   26.658(2)
_cell_length_c                   8.4790(6)
_cell_measurement_reflns_used    4808
_cell_measurement_temperature    106(2)
_cell_measurement_theta_max      43.734
_cell_measurement_theta_min      4.832
_cell_volume                     6025.6(8)
_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      106(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            16328
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  0.098
_exptl_absorpt_correction_T_min  0.088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.230
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2983
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.235
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0949
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_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          0.2698
_refine_ls_wR_factor_ref         0.2952
_reflns_number_gt                2291
_reflns_number_total             2983
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301094h_si_001.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        6025.7(8)
_cod_original_sg_symbol_H-M      I-42d
_cod_original_formula_sum        'C17.25 H13 Co0.50 N2 O3'
_cod_database_code               4506930
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'
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 0.45023(4) 0.7500 0.1250 0.0739(5) Uani 1 2 d S
O1 O 0.5342(2) 0.5615(3) 0.8205(9) 0.122(2) Uani 1 1 d .
O2 O 0.4619(3) 0.7278(2) 0.3487(8) 0.117(2) Uani 1 1 d .
O3 O 0.5099(2) 0.6866(4) 0.1910(8) 0.121(2) Uani 1 1 d .
C1 C 0.5000 0.5000 1.0000 0.092(4) Uani 1 4 d S
C2 C 0.4957(5) 0.5507(5) 0.9080(15) 0.142(5) Uani 1 1 d .
H2A H 0.4655 0.5495 0.8402 0.170 Uiso 1 1 calc R
H2B H 0.4908 0.5782 0.9851 0.170 Uiso 1 1 calc R
C3 C 0.5263(3) 0.5950(3) 0.7033(12) 0.098(2) Uani 1 1 d .
C4 C 0.5464(3) 0.5865(3) 0.5550(11) 0.094(2) Uani 1 1 d .
H4 H 0.5675 0.5582 0.5381 0.112 Uiso 1 1 calc R
C5 C 0.5364(3) 0.6177(3) 0.4350(10) 0.089(2) Uani 1 1 d .
H5 H 0.5490 0.6107 0.3324 0.107 Uiso 1 1 calc R
C6 C 0.5071(2) 0.6610(3) 0.4619(9) 0.0758(16) Uani 1 1 d .
C7 C 0.4898(3) 0.6720(3) 0.6097(11) 0.0858(19) Uani 1 1 d .
H7 H 0.4712 0.7019 0.6269 0.103 Uiso 1 1 calc R
C8 C 0.4994(3) 0.6398(4) 0.7348(11) 0.102(3) Uani 1 1 d .
H8 H 0.4883 0.6475 0.8384 0.122 Uiso 1 1 calc R
C9 C 0.4936(3) 0.6922(4) 0.3245(10) 0.091(2) Uani 1 1 d .
C10 C 0.3762(3) 0.7988(4) 0.3411(11) 0.100(2) Uani 1 1 d .
H10 H 0.3749 0.7677 0.3957 0.120 Uiso 1 1 calc R
C11 C 0.3940(3) 0.8559(3) 0.1767(8) 0.0837(19) Uani 1 1 d .
H11 H 0.4073 0.8731 0.0879 0.100 Uiso 1 1 calc R
C12 C 0.3653(3) 0.8766(3) 0.2868(10) 0.092(2) Uani 1 1 d .
H12 H 0.3554 0.9107 0.2938 0.111 Uiso 1 1 calc R
C13 C 0.3269(2) 0.8504(4) 0.5379(6) 0.124(3) Uani 1 1 d GU
C14 C 0.2799(3) 0.8728(4) 0.5299(7) 0.153(4) Uani 1 1 d GU
C15 C 0.2504(2) 0.8764(4) 0.6646(8) 0.164(5) Uani 1 1 d G
H15 H 0.2182 0.8917 0.6592 0.196 Uiso 1 1 calc R
C16 C 0.2680(2) 0.8577(4) 0.8073(6) 0.157(6) Uani 1 1 d G
C17 C 0.3150(2) 0.8354(4) 0.8153(6) 0.132(4) Uani 1 1 d G
H17 H 0.3270 0.8226 0.9129 0.159 Uiso 1 1 calc R
C18 C 0.34446(19) 0.8317(3) 0.6806(8) 0.116(3) Uani 1 1 d G
N1 N 0.4019(2) 0.8055(2) 0.2102(7) 0.0781(14) Uani 1 1 d .
N2 N 0.3529(2) 0.8386(3) 0.3884(9) 0.0912(18) 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
O2 Co1 O2 162.3(4) 14_464 .
O2 Co1 N1 102.3(2) 14_464 .
O2 Co1 N1 88.7(3) . .
O2 Co1 N1 88.7(3) 14_464 14_464
O2 Co1 N1 102.3(2) . 14_464
N1 Co1 N1 103.9(3) . 14_464
O2 Co1 O3 57.9(3) 14_464 14_464
O2 Co1 O3 109.1(3) . 14_464
N1 Co1 O3 89.5(3) . 14_464
N1 Co1 O3 146.2(3) 14_464 14_464
O2 Co1 O3 109.1(3) 14_464 .
O2 Co1 O3 57.9(3) . .
N1 Co1 O3 146.2(3) . .
N1 Co1 O3 89.5(3) 14_464 .
O3 Co1 O3 96.4(4) 14_464 .
C2 O1 C3 116.4(7) . .
C9 O2 Co1 99.6(6) . .
C9 O3 Co1 83.9(6) . .
C2 C1 C2 104.4(5) 3_567 2_665
C2 C1 C2 104.4(5) 3_567 .
C2 C1 C2 120.2(10) 2_665 .
C2 C1 C2 120.2(10) 3_567 4_657
C2 C1 C2 104.4(5) 2_665 4_657
C2 C1 C2 104.4(5) . 4_657
O1 C2 C1 114.7(6) . .
O1 C3 C4 120.0(8) . .
O1 C3 C8 119.7(9) . .
C4 C3 C8 120.3(7) . .
C5 C4 C3 120.7(8) . .
C4 C5 C6 119.6(8) . .
C7 C6 C5 120.7(7) . .
C7 C6 C9 121.4(7) . .
C5 C6 C9 117.9(8) . .
C8 C7 C6 120.4(7) . .
C7 C8 C3 118.0(8) . .
O3 C9 O2 118.1(8) . .
O3 C9 C6 125.2(9) . .
O2 C9 C6 116.7(8) . .
N2 C10 N1 113.6(8) . .
C12 C11 N1 110.2(7) . .
C11 C12 N2 106.0(7) . .
C14 C13 C18 120.0 . .
C14 C13 N2 118.2(5) . .
C18 C13 N2 120.8(5) . .
C15 C14 C13 120.0 . .
C14 C15 C16 120.0 . .
C15 C16 C17 120.0 . .
C15 C16 C16 116.9(8) . 5_556
C17 C16 C16 122.7(7) . 5_556
C18 C17 C16 120.0 . .
C17 C18 C13 120.0 . .
C10 N1 C11 102.9(7) . .
C10 N1 Co1 121.1(6) . .
C11 N1 Co1 135.0(5) . .
C10 N2 C12 107.1(6) . .
C10 N2 C13 131.7(7) . .
C12 N2 C13 119.7(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.011(7) 14_464
Co1 O2 2.011(7) .
Co1 N1 2.090(6) .
Co1 N1 2.090(6) 14_464
Co1 O3 2.387(9) 14_464
Co1 O3 2.387(9) .
O1 C2 1.297(13) .
O1 C3 1.352(9) .
O2 C9 1.289(12) .
O3 C9 1.221(12) .
C1 C2 1.566(13) 3_567
C1 C2 1.566(13) 2_665
C1 C2 1.566(13) .
C1 C2 1.566(13) 4_657
C3 C4 1.385(13) .
C3 C8 1.419(13) .
C4 C5 1.342(12) .
C5 C6 1.413(11) .
C6 C7 1.367(12) .
C6 C9 1.475(11) .
C7 C8 1.389(11) .
C10 N2 1.294(11) .
C10 N1 1.317(10) .
C11 C12 1.327(11) .
C11 N1 1.390(11) .
C12 N2 1.369(11) .
C13 C14 1.3900 .
C13 C18 1.3900 .
C13 N2 1.478(8) .
C14 C15 1.3900 .
C15 C16 1.3900 .
C16 C17 1.3900 .
C16 C16 1.494(8) 5_556
C17 C18 1.3900 .
