#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/57/2105725.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_2105725
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         'C17 H11 Co N O5, 0.25(O)'
_chemical_formula_sum            'C17 H11.5 Co N O5.25'
_chemical_formula_weight         372.70
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.025(16)
_cell_length_b                   7.184(6)
_cell_length_c                   11.906(11)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.0
_cell_volume                     1542(2)
_computing_cell_refinement       CrystalClear-SM
_computing_data_collection       'CrystalClear-SM (Rigaku, 2011)'
_computing_data_reduction        CrystalClear-SM
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  OLEX2
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_structure_solution    SHELXL-2013
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku AFC12 Saturn CCD'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7338
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.474
_diffrn_reflns_theta_min         2.835
_exptl_absorpt_coefficient_mu    1.142
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear-SM (Rigaku, 2011)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_description       needle
_exptl_crystal_F_000             758
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.746
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1867
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0896
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+15.6918P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1585
_reflns_number_gt                1671
_reflns_number_total             1867
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            bi5024sup1.cif
_cod_data_source_block           Co-BDC-isoquiniline
_cod_original_formula_sum        'C17 H11.50 Co N O5.25'
_cod_database_code               2105725
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           .2013
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.5000 0.5000 0.5000 0.0141(2) Uani d 1 . .
O O1 0.4077(2) 0.5945(6) 0.5862(4) 0.0436(12) Uani d 1 . .
C C2 0.3795(4) 0.7500 0.6053(6) 0.0209(15) Uani d 1 A .
C C3 0.3051(4) 0.7500 0.6632(6) 0.0209(15) Uani d 1 . .
C C4 0.2796(11) 0.908(3) 0.7179(14) 0.036(4) Uani d 0.5 A 1
H H4 0.3094 1.0172 0.7130 0.043 Uiso calc 0.5 A 1
C C5 0.2133(12) 0.921(4) 0.7802(16) 0.039(5) Uani d 0.5 A 1
H H5 0.1977 1.0328 0.8159 0.047 Uiso calc 0.5 A 1
C C4A 0.2614(9) 0.912(3) 0.6722(15) 0.034(4) Uani d 0.5 A 2
H H4A 0.2765 1.0245 0.6365 0.040 Uiso calc 0.5 A 2
C C5A 0.1965(12) 0.906(3) 0.7333(16) 0.037(4) Uani d 0.5 A 2
H H5A 0.1681 1.0169 0.7396 0.045 Uiso calc 0.5 A 2
C C6 0.1711(4) 0.7500 0.7850(6) 0.0216(15) Uani d 1 . .
C C7 0.0986(4) 0.7500 0.8528(7) 0.0245(16) Uani d 1 A .
O O8 0.0727(2) 0.9057(6) 0.8770(4) 0.0396(11) Uani d 1 . .
O O9 0.4900(3) 0.2500 0.5878(4) 0.0174(10) Uani d 1 . .
N N10 0.4861(4) 0.2500 0.7019(5) 0.0229(13) Uani d 1 . .
C C11 0.5475(5) 0.2500 0.7614(7) 0.0319(19) Uani d 1 . .
H H11 0.5945 0.2500 0.7254 0.038 Uiso calc 1 . .
C C12 0.5424(6) 0.2500 0.8814(7) 0.041(2) Uani d 1 . .
C C13 0.6072(8) 0.2500 0.9466(10) 0.082(5) Uani d 1 . .
H H13 0.6541 0.2500 0.9103 0.098 Uiso calc 1 . .
C C14 0.6043(11) 0.2500 1.0599(10) 0.095(6) Uani d 1 . .
H H14 0.6488 0.2500 1.1027 0.114 Uiso calc 1 . .
C C15 0.5350(9) 0.2500 1.1138(9) 0.070(4) Uani d 1 . .
H H15 0.5325 0.2500 1.1936 0.084 Uiso calc 1 . .
C C16 0.4711(8) 0.2500 1.0520(8) 0.063(4) Uani d 1 . .
H H16 0.4244 0.2500 1.0889 0.076 Uiso calc 1 . .
C C17 0.4744(7) 0.2500 0.9339(8) 0.044(2) Uani d 1 . .
C C18 0.4112(7) 0.2500 0.8651(9) 0.063(3) Uani d 1 . .
H H18 0.3632 0.2500 0.8981 0.076 Uiso calc 1 . .
C C19 0.4183(6) 0.2500 0.7511(9) 0.057(3) Uani d 1 . .
H H19 0.3751 0.2500 0.7054 0.068 Uiso calc 1 . .
O O10 0.694(3) 0.7500 0.461(4) 0.106(15) Uiso d 0.25 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Co1 O1 . 5_666 180.0(2)
O1 Co1 O8 . 7_655 87.1(2)
O1 Co1 O8 5_666 7_655 92.9(2)
O1 Co1 O8 . 3_566 92.9(2)
O1 Co1 O8 5_666 3_566 87.1(2)
O1 Co1 O9 5_666 . 92.01(17)
O1 Co1 O9 . . 87.99(17)
O1 Co1 O9 5_666 5_666 87.99(17)
O1 Co1 O9 . 5_666 92.01(17)
O8 Co1 O8 7_655 3_566 180.0
O8 Co1 O9 7_655 . 91.02(18)
O8 Co1 O9 3_566 . 88.98(18)
O8 Co1 O9 7_655 5_666 88.98(18)
O8 Co1 O9 3_566 5_666 91.02(18)
O9 Co1 O9 . 5_666 180.0
C2 O1 Co1 . . 135.3(4)
O1 C2 O1 8_575 . 127.1(7)
O1 C2 C3 8_575 . 116.4(3)
O1 C2 C3 . . 116.4(3)
C4 C3 C2 . . 120.5(9)
C4 C3 C2 8_575 . 120.5(9)
C4 C3 C4 8_575 . 110.0(17)
C4A C3 C2 . . 122.1(8)
C4A C3 C2 8_575 . 122.1(8)
C4A C3 C4A 8_575 . 111.5(16)
C3 C4 H4 . . 117.3
C3 C4 C5 . . 125(2)
C5 C4 H4 . . 117.3
C4 C5 H5 . . 122.9
C4 C5 C6 . . 114.2(19)
C6 C5 H5 . . 122.9
C3 C4A H4A . . 120.4
C5A C4A C3 . . 119.1(18)
C5A C4A H4A . . 120.4
C4A C5A H5A . . 118.2
C6 C5A C4A . . 123.6(18)
C6 C5A H5A . . 118.2
C5 C6 C5 8_575 . 116.4(19)
C5 C6 C7 8_575 . 117.9(10)
C5 C6 C7 . . 117.9(10)
C5A C6 C5A . 8_575 111.2(17)
C5A C6 C7 8_575 . 121.7(9)
C5A C6 C7 . . 121.7(9)
O8 C7 C6 8_575 . 116.1(4)
O8 C7 C6 . . 116.1(4)
O8 C7 O8 8_575 . 127.7(7)
C7 O8 Co1 . 3_466 133.8(4)
Co1 O9 Co1 4_646 . 118.9(2)
N10 O9 Co1 . 4_646 120.32(11)
N10 O9 Co1 . . 120.32(11)
C11 N10 O9 . . 119.6(7)
C11 N10 C19 . . 121.8(8)
C19 N10 O9 . . 118.5(7)
N10 C11 H11 . . 120.5
N10 C11 C12 . . 118.9(9)
C12 C11 H11 . . 120.5
C13 C12 C11 . . 119.9(11)
C17 C12 C11 . . 120.7(9)
C17 C12 C13 . . 119.3(10)
C12 C13 H13 . . 119.3
C14 C13 C12 . . 121.4(15)
C14 C13 H13 . . 119.3
C13 C14 H14 . . 120.3
C13 C14 C15 . . 119.4(15)
C15 C14 H14 . . 120.3
C14 C15 H15 . . 119.9
C16 C15 C14 . . 120.2(11)
C16 C15 H15 . . 119.9
C15 C16 H16 . . 119.9
C15 C16 C17 . . 120.2(13)
C17 C16 H16 . . 119.9
C12 C17 C16 . . 119.4(12)
C12 C17 C18 . . 117.2(8)
C18 C17 C16 . . 123.3(12)
C17 C18 H18 . . 119.8
C19 C18 C17 . . 120.4(11)
C19 C18 H18 . . 119.8
N10 C19 C18 . . 120.9(11)
N10 C19 H19 . . 119.5
C18 C19 H19 . . 119.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Co1 O1 . 2.070(4)
Co1 O1 5_666 2.070(4)
Co1 O8 7_655 2.079(4)
Co1 O8 3_566 2.079(4)
Co1 O9 . 2.086(3)
Co1 O9 5_666 2.086(3)
O1 C2 . 1.248(5)
C2 O1 8_575 1.248(5)
C2 C3 . 1.508(9)
C3 C4 8_575 1.39(2)
C3 C4 . 1.39(2)
C3 C4A 8_575 1.41(2)
C3 C4A . 1.41(2)
C4 H4 . 0.9500
C4 C5 . 1.41(3)
C5 H5 . 0.9500
C5 C6 . 1.45(2)
C4A H4A . 0.9500
C4A C5A . 1.38(3)
C5A H5A . 0.9500
C5A C6 . 1.36(2)
C6 C5 8_575 1.45(2)
C6 C5A 8_575 1.36(2)
C6 C7 . 1.536(10)
C7 O8 8_575 1.246(5)
C7 O8 . 1.246(5)
O8 Co1 3_466 2.079(4)
O9 Co1 4_646 2.086(3)
O9 N10 . 1.361(7)
N10 C11 . 1.314(10)
N10 C19 . 1.355(11)
C11 H11 . 0.9500
C11 C12 . 1.432(12)
C12 C13 . 1.403(15)
C12 C17 . 1.376(15)
C13 H13 . 0.9500
C13 C14 . 1.349(16)
C14 H14 . 0.9500
C14 C15 . 1.41(2)
C15 H15 . 0.9500
C15 C16 . 1.367(19)
C16 H16 . 0.9500
C16 C17 . 1.407(13)
C17 C18 . 1.403(16)
C18 H18 . 0.9500
C18 C19 . 1.364(14)
C19 H19 . 0.9500
