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#$Date: 2017-03-05 07:13:10 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193814 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/16/7041664.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_7041664
loop_
_publ_author_name
'Hao, Shao Yun'
'Hou, Suo Xia'
'Van Hecke, Kristof'
'Cui, Guang Hua'
_publ_section_title
;
 Construction of noninterpenetrating and interpenetrating Co(ii) networks
 with halogenated carboxylate modulated by auxiliary N-donor co-ligands:
 structural diversity, electrochemical and photocatalytic properties.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1951
_journal_page_last               1964
_journal_paper_doi               10.1039/c6dt04516b
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C30 H26 Cl2 Co N4 O4'
_chemical_formula_weight         636.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-03 deposited with the CCDC.
2017-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.005(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.910(3)
_cell_length_b                   11.6409(15)
_cell_length_c                   12.3090(16)
_cell_measurement_reflns_used    2816
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.16
_cell_measurement_theta_min      1.18
_cell_volume                     2692.8(6)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'ω 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  0.0479
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8088
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.467
_diffrn_reflns_theta_min         2.058
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_T_max  0.8612
_exptl_absorpt_correction_T_min  0.7896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_description       block
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         3051
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0430
_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)+(0.0431P)²+0.2677P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.1028
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2152
_reflns_number_total             3051
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt04516b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7041663--7041668.cif.'
_cod_original_cell_volume        2692.7(6)
_cod_database_code               7041664
_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.
;
loop_
_space_group_symop_operation_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_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 0.5000 0.46745(4) 0.7500 0.02352(16) Uani 1 2 d S T P
Cl1 Cl 0.13531(4) 0.40763(6) 0.30913(7) 0.0399(2) Uani 1 1 d . . .
O1 O 0.40848(10) 0.43152(17) 0.58207(18) 0.0335(5) Uani 1 1 d . . .
O2 O 0.42732(9) 0.32965(16) 0.74222(18) 0.0335(5) Uani 1 1 d . . .
N2 N 0.54232(11) 0.59123(18) 0.6757(2) 0.0283(5) Uani 1 1 d . . .
N1 N 0.53436(11) 0.75069(17) 0.5697(2) 0.0280(5) Uani 1 1 d . . .
C13 C 0.26602(13) 0.3571(2) 0.4740(2) 0.0257(6) Uani 1 1 d . . .
H13 H 0.2764 0.4298 0.4546 0.031 Uiso 1 1 calc R U .
C12 C 0.19788(13) 0.3153(2) 0.4128(2) 0.0247(6) Uani 1 1 d . . .
C2 C 0.60832(14) 0.6469(2) 0.7245(2) 0.0249(6) Uani 1 1 d . . .
C14 C 0.31990(13) 0.2942(2) 0.5638(2) 0.0232(6) Uani 1 1 d . . .
C15 C 0.39084(13) 0.3529(2) 0.6340(3) 0.0250(6) Uani 1 1 d . . .
C3 C 0.60352(14) 0.7467(2) 0.6594(2) 0.0251(6) Uani 1 1 d . . .
C5 C 0.72539(14) 0.7893(2) 0.7828(3) 0.0268(6) Uani 1 1 d . . .
C4 C 0.66151(14) 0.8199(2) 0.6887(3) 0.0288(6) Uani 1 1 d . . .
H4 H 0.6572 0.8876 0.6459 0.035 Uiso 1 1 calc R U .
C6 C 0.73190(14) 0.6850(2) 0.8462(2) 0.0266(6) Uani 1 1 d . . .
C1 C 0.50150(14) 0.6561(2) 0.5834(3) 0.0311(7) Uani 1 1 d . . .
H1 H 0.4544 0.6383 0.5325 0.037 Uiso 1 1 calc R U .
C7 C 0.67319(14) 0.6156(2) 0.8184(3) 0.0276(6) Uani 1 1 d . . .
H7 H 0.6770 0.5487 0.8621 0.033 Uiso 1 1 calc R U .
C11 C 0.49129(14) 0.9502(2) 0.5153(3) 0.0308(7) Uani 1 1 d . . .
H11 H 0.4695 0.9512 0.5670 0.037 Uiso 1 1 calc R U .
C10 C 0.50407(15) 0.8355(2) 0.4728(3) 0.0336(7) Uani 1 1 d . . .
H10A H 0.4593 0.8064 0.4114 0.040 Uiso 1 1 calc R U .
H10B H 0.5361 0.8455 0.4356 0.040 Uiso 1 1 calc R U .
C9 C 0.78918(15) 0.8678(2) 0.8203(3) 0.0388(7) Uani 1 1 d . . .
H9A H 0.7750 0.9383 0.7756 0.058 Uiso 1 1 calc R U .
H9B H 0.8251 0.8311 0.8040 0.058 Uiso 1 1 calc R U .
H9C H 0.8078 0.8839 0.9052 0.058 Uiso 1 1 calc R U .
C8 C 0.80323(14) 0.6472(3) 0.9444(3) 0.0389(7) Uani 1 1 d . . .
H8A H 0.7979 0.5747 0.9767 0.058 Uiso 1 1 calc R U .
H8B H 0.8202 0.7036 1.0077 0.058 Uiso 1 1 calc R U .
H8C H 0.8367 0.6394 0.9109 0.058 Uiso 1 1 calc R U .
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'
Cl Cl 0.1484 0.1585 '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
N2 Co1 N2 93.31(12) . 2_656
N2 Co1 O1 94.70(8) . .
N2 Co1 O1 100.64(8) 2_656 .
N2 Co1 O1 100.64(8) . 2_656
N2 Co1 O1 94.70(8) 2_656 2_656
O1 Co1 O1 157.61(11) . 2_656
N2 Co1 O2 96.03(8) . 2_656
N2 Co1 O2 154.66(8) 2_656 2_656
O1 Co1 O2 102.00(7) . 2_656
O1 Co1 O2 60.44(7) 2_656 2_656
N2 Co1 O2 154.66(8) . .
N2 Co1 O2 96.03(8) 2_656 .
O1 Co1 O2 60.44(7) . .
O1 Co1 O2 102.00(7) 2_656 .
O2 Co1 O2 85.40(10) 2_656 .
N2 Co1 C15 125.08(9) . .
N2 Co1 C15 99.33(8) 2_656 .
O1 Co1 C15 30.50(8) . .
O1 Co1 C15 130.78(9) 2_656 .
O2 Co1 C15 94.44(8) 2_656 .
O2 Co1 C15 29.95(8) . .
N2 Co1 C15 99.33(8) . 2_656
N2 Co1 C15 125.08(9) 2_656 2_656
O1 Co1 C15 130.79(9) . 2_656
O1 Co1 C15 30.50(8) 2_656 2_656
O2 Co1 C15 29.95(8) 2_656 2_656
O2 Co1 C15 94.45(8) . 2_656
C15 Co1 C15 115.07(12) . 2_656
C15 O1 Co1 89.34(16) . .
C15 O2 Co1 88.57(15) . .
C1 N2 C2 104.4(2) . .
C1 N2 Co1 122.09(18) . .
C2 N2 Co1 130.95(19) . .
C1 N1 C3 106.6(2) . .
C1 N1 C10 126.3(2) . .
C3 N1 C10 127.0(2) . .
C12 C13 C14 122.1(2) . .
C12 C13 H13 118.9 . .
C14 C13 H13 118.9 . .
C13 C12 C14 121.1(2) . 7_556
C13 C12 Cl1 116.6(2) . .
C14 C12 Cl1 122.25(19) 7_556 .
C3 C2 C7 119.7(2) . .
C3 C2 N2 109.3(2) . .
C7 C2 N2 130.9(2) . .
C13 C14 C12 116.7(2) . 7_556
C13 C14 C15 117.7(2) . .
C12 C14 C15 125.4(2) 7_556 .
O2 C15 O1 121.6(2) . .
O2 C15 C14 120.1(2) . .
O1 C15 C14 118.0(2) . .
O2 C15 Co1 61.48(13) . .
O1 C15 Co1 60.16(13) . .
C14 C15 Co1 173.93(17) . .
N1 C3 C2 105.9(2) . .
N1 C3 C4 132.3(2) . .
C2 C3 C4 121.8(3) . .
C4 C5 C6 120.6(2) . .
C4 C5 C9 120.0(3) . .
C6 C5 C9 119.4(3) . .
C5 C4 C3 118.1(2) . .
C5 C4 H4 120.9 . .
C3 C4 H4 120.9 . .
C7 C6 C5 120.3(2) . .
C7 C6 C8 118.9(2) . .
C5 C6 C8 120.7(2) . .
N2 C1 N1 113.8(2) . .
N2 C1 H1 123.1 . .
N1 C1 H1 123.1 . .
C6 C7 C2 119.3(2) . .
C6 C7 H7 120.4 . .
C2 C7 H7 120.4 . .
C11 C11 C10 124.6(4) 5_676 .
C11 C11 H11 117.7 5_676 .
C10 C11 H11 117.7 . .
N1 C10 C11 113.3(2) . .
N1 C10 H10A 108.9 . .
C11 C10 H10A 108.9 . .
N1 C10 H10B 108.9 . .
C11 C10 H10B 108.9 . .
H10A C10 H10B 107.7 . .
C5 C9 H9A 109.5 . .
C5 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C5 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C6 C8 H8A 109.5 . .
C6 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C6 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N2 2.099(2) .
Co1 N2 2.099(2) 2_656
Co1 O1 2.1543(19) .
Co1 O1 2.1543(19) 2_656
Co1 O2 2.1828(18) 2_656
Co1 O2 2.1828(18) .
Co1 C15 2.483(3) .
Co1 C15 2.483(3) 2_656
Cl1 C12 1.741(3) .
O1 C15 1.260(3) .
O2 C15 1.240(3) .
N2 C1 1.319(3) .
N2 C2 1.399(3) .
N1 C1 1.346(3) .
N1 C3 1.383(3) .
N1 C10 1.462(3) .
C13 C12 1.376(3) .
C13 C14 1.391(4) .
C13 H13 0.9300 .
C12 C14 1.393(3) 7_556
C2 C3 1.390(3) .
C2 C7 1.391(4) .
C14 C12 1.393(3) 7_556
C14 C15 1.513(3) .
C3 C4 1.394(4) .
C5 C4 1.377(4) .
C5 C6 1.416(4) .
C5 C9 1.513(3) .
C4 H4 0.9300 .
C6 C7 1.382(4) .
C6 C8 1.516(4) .
C1 H1 0.9300 .
C7 H7 0.9300 .
C11 C11 1.319(5) 5_676
C11 C10 1.500(4) .
C11 H11 0.9300 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
