#------------------------------------------------------------------------------
#$Date: 2019-11-24 01:48:01 +0100 (Sun 24 de Nov de 2019) $
#$Revision: 236331 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/65/7236586.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_7236586
loop_
_publ_author_name
'Rajak, Richa'
'Saraf, Mohit'
'Mohammad, Akbar'
'Mobin, Shaikh M.'
_publ_section_title
;
 Design and construction of a ferrocene based inclined polycatenated
 Co-MOF for supercapacitor and dye adsorption applications
;
_journal_issue                   34
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              17998
_journal_paper_doi               10.1039/C7TA03773B
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C15 H12 Co N5 O6'
_chemical_formula_weight         417.23
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-12 deposited with the CCDC.
2017-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   11.38150(10)
_cell_length_b                   20.5728(5)
_cell_length_c                   34.5573(5)
_cell_measurement_reflns_used    4420
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.7040
_cell_measurement_theta_min      4.6180
_cell_volume                     8091.6(2)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Micro-Focus (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            13793
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.359
_diffrn_reflns_theta_min         4.621
_exptl_absorpt_coefficient_mu    7.009
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark pink'
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3392
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.190
_platon_squeeze_details
;
;
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1971
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0857P)²+3.9683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1472
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1594
_reflns_number_total             1971
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ta03773b2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               7236586
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.228
_shelx_estimated_absorpt_t_max   0.349
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/4, -y+1/4, z'
'x, -y+1/4, -z+1/4'
'-x+1/4, y, -z+1/4'
'x, y+1/2, z+1/2'
'-x+1/4, -y+3/4, z+1/2'
'x, -y+3/4, -z+3/4'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, y, z+1/2'
'-x+3/4, -y+1/4, z+1/2'
'x+1/2, -y+1/4, -z+3/4'
'-x+3/4, y, -z+3/4'
'x+1/2, y+1/2, z'
'-x+3/4, -y+3/4, z'
'x+1/2, -y+3/4, -z+1/4'
'-x+3/4, y+1/2, -z+1/4'
'-x, -y, -z'
'x-1/4, y-1/4, -z'
'-x, y-1/4, z-1/4'
'x-1/4, -y, z-1/4'
'-x, -y+1/2, -z+1/2'
'x-1/4, y+1/4, -z+1/2'
'-x, y+1/4, z+1/4'
'x-1/4, -y+1/2, z+1/4'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-1/4, -z+1/2'
'-x+1/2, y-1/4, z+1/4'
'x+1/4, -y, z+1/4'
'-x+1/2, -y+1/2, -z'
'x+1/4, y+1/4, -z'
'-x+1/2, y+1/4, z-1/4'
'x+1/4, -y+1/2, z-1/4'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Co1 Co 0.1250 0.1250 0.28922(2) 0.0480(2) Uani 1 2 d S T P
O1 O 0.1261(3) -0.0479(2) 0.33609(12) 0.1296(14) Uani 1 1 d . . .
O2 O 0.1400(2) 0.0575(2) 0.34610(9) 0.1130(12) Uani 1 1 d . . .
O3 O 0.12116(19) 0.02155(14) 0.28985(6) 0.0730(7) Uani 1 1 d . . .
N1 N 0.3140(2) 0.12540(12) 0.29073(6) 0.0537(6) Uani 1 1 d . . .
N2 N 0.1250 0.1250 0.22724(8) 0.0488(7) Uani 1 2 d S T P
N3 N 0.1296(2) 0.00830(18) 0.32523(8) 0.0716(8) Uani 1 1 d . . .
C1 C 0.3743(3) 0.1442(4) 0.32088(11) 0.122(2) Uani 1 1 d . . .
H1 H 0.3329 0.1585 0.3424 0.147 Uiso 1 1 calc R U .
C2 C 0.4952(3) 0.1441(3) 0.32281(10) 0.122(2) Uani 1 1 d . . .
H2 H 0.5328 0.1573 0.3454 0.147 Uiso 1 1 calc R U .
C3 C 0.5598(2) 0.12473(14) 0.29174(7) 0.0520(7) Uani 1 1 d . . .
C4 C 0.4978(3) 0.10447(19) 0.26035(10) 0.0710(9) Uani 1 1 d . . .
H4 H 0.5372 0.0905 0.2383 0.085 Uiso 1 1 calc R U .
C5 C 0.3764(2) 0.1046(2) 0.26111(11) 0.0714(10) Uani 1 1 d . . .
H5 H 0.3366 0.0892 0.2395 0.086 Uiso 1 1 calc R U .
C6 C 0.0866(3) 0.07410(16) 0.20703(7) 0.0584(7) Uani 1 1 d . . .
H6 H 0.0591 0.0380 0.2205 0.070 Uiso 1 1 calc R U .
C7 C 0.0857(3) 0.07240(16) 0.16729(8) 0.0641(8) Uani 1 1 d . . .
H7 H 0.0585 0.0357 0.1544 0.077 Uiso 1 1 calc R U .
C8 C 0.1250 0.1250 0.14669(10) 0.0516(9) Uani 1 2 d S T P
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3 Co1 O3 178.82(11) 2 .
O3 Co1 N2 90.59(6) 2 .
O3 Co1 N2 90.59(6) . .
O3 Co1 N1 88.59(9) 2 .
O3 Co1 N1 91.38(9) . .
N2 Co1 N1 91.39(6) . .
O3 Co1 N1 91.38(9) 2 2
O3 Co1 N1 88.59(9) . 2
N2 Co1 N1 91.39(6) . 2
N1 Co1 N1 177.22(11) . 2
N3 O3 Co1 103.0(2) . .
C1 N1 C5 115.6(3) . .
C1 N1 Co1 123.1(2) . .
C5 N1 Co1 121.27(19) . .
C6 N2 C6 116.8(3) 2 .
C6 N2 Co1 121.62(16) 2 .
C6 N2 Co1 121.62(16) . .
O1 N3 O2 126.6(4) . .
O1 N3 O3 120.3(4) . .
O2 N3 O3 113.2(4) . .
N1 C1 C2 124.3(3) . .
N1 C1 H1 117.9 . .
C2 C1 H1 117.9 . .
C3 C2 C1 120.1(3) . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C4 C3 C2 116.1(3) . .
C4 C3 C3 121.4(2) . 2_655
C2 C3 C3 122.5(2) . 2_655
C3 C4 C5 120.2(3) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
N1 C5 C4 123.7(3) . .
N1 C5 H5 118.2 . .
C4 C5 H5 118.2 . .
N2 C6 C7 123.1(3) . .
N2 C6 H6 118.4 . .
C7 C6 H6 118.4 . .
C8 C7 C6 119.8(3) . .
C8 C7 H7 120.1 . .
C6 C7 H7 120.1 . .
C7 C8 C7 117.4(3) . 2
C7 C8 C8 121.30(17) . 3
C7 C8 C8 121.30(17) 2 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 2.129(3) 2
Co1 O3 2.129(3) .
Co1 N2 2.142(3) .
Co1 N1 2.152(2) .
Co1 N1 2.152(2) 2
O1 N3 1.216(5) .
O2 N3 1.249(5) .
O3 N3 1.256(3) .
N1 C1 1.306(4) .
N1 C5 1.317(4) .
N2 C6 1.332(3) 2
N2 C6 1.332(3) .
C1 C2 1.378(5) .
C1 H1 0.9300 .
C2 C3 1.361(4) .
C2 H2 0.9300 .
C3 C4 1.359(4) .
C3 C3 1.485(6) 2_655
C4 C5 1.381(4) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.374(4) .
C6 H6 0.9300 .
C7 C8 1.371(4) .
C7 H7 0.9300 .
C8 C7 1.371(4) 2
C8 C8 1.499(7) 3
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
Co1 O3 N3 O1 177.5(3) . .
Co1 O3 N3 O2 -1.8(3) . .
C5 N1 C1 C2 0.9(8) . .
Co1 N1 C1 C2 179.1(5) . .
N1 C1 C2 C3 1.3(10) . .
C1 C2 C3 C4 -1.8(7) . .
C1 C2 C3 C3 178.3(5) . 2_655
C2 C3 C4 C5 0.3(6) . .
C3 C3 C4 C5 -179.8(4) 2_655 .
C1 N1 C5 C4 -2.5(6) . .
Co1 N1 C5 C4 179.3(3) . .
C3 C4 C5 N1 2.0(7) . .
C6 N2 C6 C7 0.2(2) 2 .
Co1 N2 C6 C7 -179.8(2) . .
N2 C6 C7 C8 -0.4(5) . .
C6 C7 C8 C7 0.2(2) . 2
C6 C7 C8 C8 -179.8(2) . 3
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.002 0.498 -0.001 1862 141 ' '
