#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/57/2105726.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_2105726
loop_
_publ_author_name
'Munn, Alexis S.'
'Clarkson, Guy J.'
'Walton, Richard I.'
_publ_section_title
;
 Distortions of a flexible metal-organic framework from substituted
 pendant ligands
;
_journal_coeditor_code           BI5024
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              11
_journal_page_last               18
_journal_paper_doi               10.1107/S2052520613027224
_journal_volume                  70
_journal_year                    2014
_chemical_formula_moiety         'C19 H13 Co N O5'
_chemical_formula_sum            'C19 H13 Co N O5'
_chemical_formula_weight         394.23
_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                 116.294(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9936(8)
_cell_length_b                   17.9026(8)
_cell_length_c                   7.1797(4)
_cell_measurement_reflns_used    1307
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.34
_cell_measurement_theta_min      4.52
_cell_volume                     1497.33(17)
_computing_cell_refinement       'CrysAlisRED, (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlisRED
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.2833
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3151
_diffrn_reflns_theta_full        69.00
_diffrn_reflns_theta_max         70.47
_diffrn_reflns_theta_min         4.53
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    9.299
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSPACK(Oxford Diffraction, 2006)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.411
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1404
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0391
_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)+(0.0598P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                1264
_reflns_number_total             1404
_reflns_threshold_expression     I>2Ĭ)
_cod_data_source_file            bi5024sup1.cif
_cod_data_source_block           Co-BDC-4-phenyl-PNO
_cod_original_cell_volume        1497.32(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2105726
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
_atom_site_symmetry_multiplicity
Co Co1 0.5000 0.0000 0.0000 0.01012(19) Uani d S 1 2
O O1 0.60170(14) 0.08775(10) 0.1862(2) 0.0153(4) Uani d . 1 1
C C2 0.64355(18) 0.10289(14) 0.3759(4) 0.0139(5) Uani d . 1 1
C C3 0.7008(2) 0.17830(15) 0.4404(4) 0.0183(5) Uani d . 1 1
O O4 0.64022(13) 0.06302(9) 0.5180(3) 0.0151(4) Uani d . 1 1
C C4 0.6533(2) 0.24064(15) 0.3120(4) 0.0184(5) Uani d . 1 1
H H4 0.5867 0.2346 0.1837 0.022 Uiso calc R 1 1
C C5 0.7979(2) 0.18898(15) 0.6300(4) 0.0191(5) Uani d . 1 1
H H5 0.8306 0.1477 0.7200 0.023 Uiso calc R 1 1
O O6 0.5000 -0.05720(13) 0.2500 0.0147(5) Uani d S 1 2
N N7 0.5000 -0.13221(16) 0.2500 0.0140(6) Uani d S 1 2
C C8 0.4023(2) -0.16891(15) 0.2079(4) 0.0173(5) Uani d . 1 1
H H8 0.3338 -0.1418 0.1765 0.021 Uiso calc R 1 1
C C9 0.4009(2) -0.24579(15) 0.2099(4) 0.0191(5) Uani d . 1 1
H H9 0.3316 -0.2712 0.1836 0.023 Uiso calc R 1 1
C C10 0.5000 -0.2872(2) 0.2500 0.0149(7) Uani d S 1 2
C C11 0.5000 -0.3696(2) 0.2500 0.0164(7) Uani d S 1 2
C C12 0.4016(2) -0.41010(15) 0.2196(4) 0.0199(6) Uani d . 1 1
H H12 0.3337 -0.3840 0.1992 0.024 Uiso calc R 1 1
C C13 0.4013(2) -0.48719(16) 0.2186(5) 0.0229(6) Uani d . 1 1
H H13 0.3335 -0.5137 0.1965 0.028 Uiso calc R 1 1
C C14 0.5000 -0.5260(2) 0.2500 0.0254(8) Uani d S 1 2
H H14 0.5000 -0.5790 0.2500 0.030 Uiso calc SR 1 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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
O6 Co1 O6 5_655 . 180.00(11)
O6 Co1 O4 5_655 2_655 90.81(6)
O6 Co1 O4 . 2_655 89.19(6)
O6 Co1 O4 5_655 6 89.19(6)
O6 Co1 O4 . 6 90.81(6)
O4 Co1 O4 2_655 6 180.00(11)
O6 Co1 O1 5_655 . 86.57(6)
O6 Co1 O1 . . 93.43(6)
O4 Co1 O1 2_655 . 85.50(6)
O4 Co1 O1 6 . 94.50(6)
O6 Co1 O1 5_655 5_655 93.43(6)
O6 Co1 O1 . 5_655 86.57(6)
O4 Co1 O1 2_655 5_655 94.50(6)
O4 Co1 O1 6 5_655 85.50(6)
O1 Co1 O1 . 5_655 180.00(6)
C2 O1 Co1 . . 134.40(15)
O1 C2 O4 . . 127.1(2)
O1 C2 C3 . . 116.3(2)
O4 C2 C3 . . 116.5(2)
C5 C3 C4 . . 118.3(2)
C5 C3 C2 . . 121.9(2)
C4 C3 C2 . . 119.7(2)
C2 O4 Co1 . 2_655 126.47(15)
C5 C4 C3 7_656 . 120.9(2)
C5 C4 H4 7_656 . 119.5
C3 C4 H4 . . 119.5
C4 C5 C3 7_656 . 120.7(3)
C4 C5 H5 7_656 . 119.6
C3 C5 H5 . . 119.6
N7 O6 Co1 . 2_655 119.70(6)
N7 O6 Co1 . . 119.70(6)
Co1 O6 Co1 2_655 . 120.59(11)
C8 N7 C8 . 2_655 121.2(3)
C8 N7 O6 . . 119.38(15)
C8 N7 O6 2_655 . 119.38(15)
N7 C8 C9 . . 120.3(2)
N7 C8 H8 . . 119.9
C9 C8 H8 . . 119.9
C8 C9 C10 . . 121.0(2)
C8 C9 H9 . . 119.5
C10 C9 H9 . . 119.5
C9 C10 C9 2_655 . 116.1(3)
C9 C10 C11 2_655 . 121.93(16)
C9 C10 C11 . . 121.93(16)
C12 C11 C12 . 2_655 117.7(3)
C12 C11 C10 . . 121.14(17)
C12 C11 C10 2_655 . 121.14(17)
C13 C12 C11 . . 121.2(2)
C13 C12 H12 . . 119.4
C11 C12 H12 . . 119.4
C12 C13 C14 . . 120.0(3)
C12 C13 H13 . . 120.0
C14 C13 H13 . . 120.0
C13 C14 C13 2_655 . 119.9(4)
C13 C14 H14 2_655 . 120.1
C13 C14 H14 . . 120.1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Co1 O6 5_655 2.0665(12)
Co1 O6 . 2.0665(12)
Co1 O4 2_655 2.0977(16)
Co1 O4 6 2.0977(16)
Co1 O1 . 2.1062(16)
Co1 O1 5_655 2.1062(16)
O1 C2 . 1.253(3)
C2 O4 . 1.261(3)
C2 C3 . 1.512(3)
C3 C5 . 1.399(4)
C3 C4 . 1.405(4)
O4 Co1 2_655 2.0977(16)
C4 C5 7_656 1.389(4)
C4 H4 . 0.9500
C5 C4 7_656 1.389(4)
C5 H5 . 0.9500
O6 N7 . 1.343(4)
O6 Co1 2_655 2.0665(12)
N7 C8 . 1.339(3)
N7 C8 2_655 1.339(3)
C8 C9 . 1.377(4)
C8 H8 . 0.9500
C9 C10 . 1.401(3)
C9 H9 . 0.9500
C10 C9 2_655 1.401(3)
C10 C11 . 1.476(5)
C11 C12 . 1.400(3)
C11 C12 2_655 1.400(3)
C12 C13 . 1.380(4)
C12 H12 . 0.9500
C13 C14 . 1.386(3)
C13 H13 . 0.9500
C14 C13 2_655 1.386(3)
C14 H14 . 0.9500
