#------------------------------------------------------------------------------
#$Date: 2016-01-08 09:47:55 +0200 (Fri, 08 Jan 2016) $
#$Revision: 173686 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/38/7223817.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_7223817
loop_
_publ_author_name
'Chen, Yu'
'Yang, Juan'
'Wang, Xichi'
'Xu, Yuci'
'Xu, Huiling'
'Zeng, Xiaoshan'
'Xiao, Dongrong'
_publ_section_title
;
 Syntheses, structures and properties of five entangled coordination
 polymers constructed with trigonal N-donor ligands
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA19086J
_journal_year                    2016
_chemical_formula_moiety         'C35 H24 Co N4 O6, H2 O0.5'
_chemical_formula_sum            'C35 H26 Co N4 O6.5'
_chemical_formula_weight         665.53
_chemical_name_systematic
;
 ?
;
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2015-07-27
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4957)
;
_audit_update_record
;
2015-07-28 deposited with the CCDC.
2016-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 122.4490(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.982(2)
_cell_length_b                   8.0580(6)
_cell_length_c                   28.638(2)
_cell_measurement_temperature    293(2)
_cell_volume                     6228.0(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            18836
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         28.902
_diffrn_reflns_theta_min         1.507
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       block
_exptl_crystal_F_000             2744
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         7523
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0420
_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)+(0.0690P)²+1.4710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1297
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5346
_reflns_number_total             7523
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ra19086j2.cif
_cod_data_source_block           compound-1
_cod_original_formula_sum        'C35 H26 Co N4 O6.50'
_cod_database_code               7223817
_shelxl_version_number           2014-1
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O7(0.5)
3.a Free rotating group:
 O7(H7A)
3.b Rotating group:
 O6(H6A,H6B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14),
 C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C25(H25), C27(H27), C28(H28),
  C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.5000 0.5000 0.03780(13) Uani 1 2 d S T P
Co2 Co 0.5000 1.93127(5) 0.2500 0.03712(12) Uani 1 2 d S T P
O1 O 0.46072(5) 0.4664(2) 0.41278(7) 0.0454(4) Uani 1 1 d . . .
O2 O 0.43174(5) 0.6279(2) 0.45083(6) 0.0418(4) Uani 1 1 d . . .
O3 O 0.23590(6) 0.5669(3) 0.15852(7) 0.0673(6) Uani 1 1 d . . .
O4 O 0.01762(6) 0.6160(3) 0.15760(8) 0.0714(6) Uani 1 1 d . . .
O5 O 0.05210(5) 0.4411(2) 0.22909(7) 0.0451(4) Uani 1 1 d . . .
O6 O 0.45593(6) 2.1216(2) 0.19167(7) 0.0510(4) Uani 1 1 d . . .
H6A H 0.4247 2.0935 0.1724 0.076 Uiso 1 1 d GR . .
H6B H 0.4655 2.1387 0.1686 0.076 Uiso 1 1 d GR . .
N1 N 0.54162(6) 0.7058(2) 0.49349(7) 0.0410(4) Uani 1 1 d . . .
N2 N 0.66615(6) 1.4124(2) 0.47929(7) 0.0408(4) Uani 1 1 d . . .
N3 N 0.84804(8) 1.3944(3) 0.62529(9) 0.0629(6) Uani 1 1 d . . .
N4 N 0.54040(6) 1.7423(2) 0.31180(7) 0.0416(4) Uani 1 1 d . . .
C1 C 0.42658(8) 0.5560(3) 0.40887(9) 0.0394(5) Uani 1 1 d . . .
C2 C 0.37828(8) 0.5685(3) 0.35437(9) 0.0398(5) Uani 1 1 d . . .
C3 C 0.33708(8) 0.6332(3) 0.35261(9) 0.0430(5) Uani 1 1 d . . .
H3 H 0.3405 0.6787 0.3843 0.052 Uiso 1 1 calc R . .
C4 C 0.29124(8) 0.6300(3) 0.30383(9) 0.0445(5) Uani 1 1 d . . .
H4 H 0.2637 0.6721 0.3029 0.053 Uiso 1 1 calc R . .
C5 C 0.28591(8) 0.5641(3) 0.25604(9) 0.0406(5) Uani 1 1 d . . .
C6 C 0.32774(8) 0.5065(3) 0.25776(10) 0.0472(6) Uani 1 1 d . . .
H6 H 0.3248 0.4672 0.2256 0.057 Uiso 1 1 calc R . .
C7 C 0.37341(8) 0.5071(3) 0.30660(10) 0.0472(6) Uani 1 1 d . . .
H7 H 0.4010 0.4662 0.3074 0.057 Uiso 1 1 calc R . .
C8 C 0.23710(8) 0.5622(3) 0.20175(9) 0.0434(5) Uani 1 1 d . . .
C9 C 0.19027(8) 0.5521(3) 0.20100(9) 0.0391(5) Uani 1 1 d . . .
C10 C 0.18746(8) 0.4747(3) 0.24279(9) 0.0429(5) Uani 1 1 d . . .
H10 H 0.2159 0.4306 0.2733 0.051 Uiso 1 1 calc R . .
C11 C 0.14288(8) 0.4632(3) 0.23916(9) 0.0427(5) Uani 1 1 d . . .
H11 H 0.1412 0.4086 0.2667 0.051 Uiso 1 1 calc R . .
C12 C 0.10028(8) 0.5327(3) 0.19456(9) 0.0384(5) Uani 1 1 d . . .
C13 C 0.10283(8) 0.6094(3) 0.15282(9) 0.0455(6) Uani 1 1 d . . .
H13 H 0.0745 0.6558 0.1227 0.055 Uiso 1 1 calc R . .
C14 C 0.14721(8) 0.6169(3) 0.15582(9) 0.0455(5) Uani 1 1 d . . .
H14 H 0.1484 0.6661 0.1272 0.055 Uiso 1 1 calc R . .
C15 C 0.05232(8) 0.5296(3) 0.19301(9) 0.0424(5) Uani 1 1 d . . .
C16 C 0.51864(9) 0.8485(3) 0.47115(11) 0.0558(7) Uani 1 1 d . . .
H16 H 0.4846 0.8535 0.4556 0.067 Uiso 1 1 calc R . .
C17 C 0.54221(9) 0.9895(3) 0.46962(12) 0.0544(7) Uani 1 1 d . . .
H17 H 0.5243 1.0868 0.4543 0.065 Uiso 1 1 calc R . .
C18 C 0.59278(8) 0.9861(3) 0.49093(8) 0.0383(5) Uani 1 1 d . . .
C19 C 0.61657(8) 0.8362(3) 0.51254(9) 0.0446(5) Uani 1 1 d . . .
H19 H 0.6503 0.8264 0.5266 0.053 Uiso 1 1 calc R . .
C20 C 0.59028(8) 0.7009(3) 0.51323(9) 0.0446(5) Uani 1 1 d . . .
H20 H 0.6072 0.6018 0.5281 0.053 Uiso 1 1 calc R . .
C21 C 0.61858(7) 1.1366(3) 0.48856(8) 0.0379(5) Uani 1 1 d . . .
C22 C 0.59270(7) 1.2515(3) 0.44650(8) 0.0388(5) Uani 1 1 d . . .
H22 H 0.5590 1.2372 0.4209 0.047 Uiso 1 1 calc R . .
C23 C 0.61724(7) 1.3874(3) 0.44287(8) 0.0374(5) Uani 1 1 d . . .
C24 C 0.69131(7) 1.3012(3) 0.52042(8) 0.0374(5) Uani 1 1 d . . .
C25 C 0.66862(7) 1.1626(3) 0.52603(8) 0.0371(5) Uani 1 1 d . . .
H25 H 0.6869 1.0878 0.5547 0.045 Uiso 1 1 calc R . .
C26 C 0.74548(7) 1.3334(3) 0.55826(9) 0.0417(5) Uani 1 1 d . . .
C27 C 0.76846(9) 1.4540(4) 0.54574(11) 0.0572(7) Uani 1 1 d . . .
H27 H 0.7498 1.5186 0.5142 0.069 Uiso 1 1 calc R . .
C28 C 0.81882(10) 1.4800(4) 0.57954(12) 0.0648(8) Uani 1 1 d . . .
H28 H 0.8330 1.5623 0.5696 0.078 Uiso 1 1 calc R . .
C29 C 0.82617(9) 1.2783(4) 0.63772(11) 0.0664(8) Uani 1 1 d . . .
H29 H 0.8458 1.2167 0.6698 0.080 Uiso 1 1 calc R . .
C30 C 0.77566(9) 1.2426(4) 0.60584(10) 0.0575(7) Uani 1 1 d . . .
H30 H 0.7624 1.1588 0.6164 0.069 Uiso 1 1 calc R . .
C31 C 0.59053(8) 1.5105(3) 0.39757(9) 0.0378(5) Uani 1 1 d . . .
C32 C 0.54018(8) 1.5359(3) 0.37163(10) 0.0483(6) Uani 1 1 d . . .
H32 H 0.5220 1.4752 0.3823 0.058 Uiso 1 1 calc R . .
C33 C 0.51706(8) 1.6509(3) 0.32996(10) 0.0515(6) Uani 1 1 d . . .
H33 H 0.4831 1.6662 0.3134 0.062 Uiso 1 1 calc R . .
C34 C 0.58907(8) 1.7159(3) 0.33631(10) 0.0472(6) Uani 1 1 d . . .
H34 H 0.6062 1.7758 0.3240 0.057 Uiso 1 1 calc R . .
C35 C 0.61524(8) 1.6043(3) 0.37899(10) 0.0470(6) Uani 1 1 d . . .
H35 H 0.6492 1.5920 0.3952 0.056 Uiso 1 1 calc R . .
O7 O -0.0642(2) 0.8841(7) 0.2462(2) 0.0802(13) Uani 0.5 1 d . . .
H7A H -0.0432 0.8601 0.2798 0.120 Uiso 1 1 d G . .
H7B H -0.058(2) 0.841(7) 0.227(2) 0.17(2) Uiso 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'
Co Co 0.3494 0.9721 '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'
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
O1 Co1 O1 180.0 5_666 .
O1 Co1 N1 89.96(6) . .
O1 Co1 N1 90.04(6) 5_666 .
O1 Co1 N1 90.03(6) . 5_666
O1 Co1 N1 89.96(6) 5_666 5_666
O1 Co1 C1 31.16(7) . .
O1 Co1 C1 148.84(7) . 5_666
O1 Co1 C1 31.16(7) 5_666 5_666
O1 Co1 C1 148.84(7) 5_666 .
O2 Co1 O1 62.22(6) 5_666 5_666
O2 Co1 O1 62.22(6) . .
O2 Co1 O1 117.79(6) 5_666 .
O2 Co1 O1 117.78(6) . 5_666
O2 Co1 O2 180.00(7) 5_666 .
O2 Co1 N1 88.19(6) . 5_666
O2 Co1 N1 91.81(6) 5_666 5_666
O2 Co1 N1 91.81(6) . .
O2 Co1 N1 88.19(6) 5_666 .
O2 Co1 C1 148.85(7) . 5_666
O2 Co1 C1 148.85(7) 5_666 .
O2 Co1 C1 31.15(7) 5_666 5_666
O2 Co1 C1 31.15(7) . .
N1 Co1 N1 180.0 5_666 .
N1 Co1 C1 87.20(7) 5_666 .
N1 Co1 C1 87.20(7) . 5_666
N1 Co1 C1 92.80(7) . .
N1 Co1 C1 92.80(7) 5_666 5_666
C1 Co1 C1 180.00(10) . 5_666
O5 Co2 O5 175.59(10) 3_565 4_565
O5 Co2 O6 84.41(6) 4_565 .
O5 Co2 O6 84.41(6) 3_565 2_655
O5 Co2 O6 92.43(6) 4_565 2_655
O5 Co2 O6 92.43(6) 3_565 .
O5 Co2 N4 90.59(7) 3_565 2_655
O5 Co2 N4 92.52(6) 4_565 2_655
O5 Co2 N4 92.52(6) 3_565 .
O5 Co2 N4 90.59(7) 4_565 .
O6 Co2 O6 88.74(10) 2_655 .
O6 Co2 N4 174.94(7) 2_655 2_655
O6 Co2 N4 90.67(7) 2_655 .
O6 Co2 N4 174.94(7) . .
O6 Co2 N4 90.67(7) . 2_655
N4 Co2 N4 90.35(10) 2_655 .
C1 O1 Co1 88.24(13) . .
C1 O2 Co1 88.36(13) . .
C15 O5 Co2 128.62(15) . 3_435
C16 N1 Co1 119.36(15) . .
C16 N1 C20 116.4(2) . .
C20 N1 Co1 124.15(16) . .
C24 N2 C23 118.47(18) . .
C28 N3 C29 116.1(2) . .
C33 N4 Co2 119.58(14) . .
C33 N4 C34 116.37(19) . .
C34 N4 Co2 123.92(15) . .
O1 C1 Co1 60.60(11) . .
O1 C1 C2 119.3(2) . .
O2 C1 Co1 60.49(11) . .
O2 C1 O1 120.8(2) . .
O2 C1 C2 119.7(2) . .
C2 C1 Co1 171.61(16) . .
C3 C2 C1 119.3(2) . .
C7 C2 C1 120.8(2) . .
C7 C2 C3 119.7(2) . .
C4 C3 C2 120.0(2) . .
C3 C4 C5 120.4(2) . .
C4 C5 C6 119.0(2) . .
C4 C5 C8 122.3(2) . .
C6 C5 C8 118.6(2) . .
C7 C6 C5 120.7(2) . .
C6 C7 C2 120.1(2) . .
O3 C8 C5 120.1(2) . .
O3 C8 C9 120.3(2) . .
C9 C8 C5 119.7(2) . .
C10 C9 C8 122.7(2) . .
C14 C9 C8 118.7(2) . .
C14 C9 C10 118.6(2) . .
C11 C10 C9 120.4(2) . .
C10 C11 C12 120.5(2) . .
C11 C12 C15 120.0(2) . .
C13 C12 C11 119.3(2) . .
C13 C12 C15 120.71(19) . .
C14 C13 C12 120.1(2) . .
C13 C14 C9 121.0(2) . .
O4 C15 O5 126.4(2) . .
O4 C15 C12 117.6(2) . .
O5 C15 C12 115.97(19) . .
N1 C16 C17 123.9(2) . .
C16 C17 C18 119.9(2) . .
C17 C18 C21 120.5(2) . .
C19 C18 C17 116.4(2) . .
C19 C18 C21 123.1(2) . .
C20 C19 C18 120.1(2) . .
N1 C20 C19 123.2(2) . .
C22 C21 C18 119.74(18) . .
C25 C21 C18 121.81(19) . .
C25 C21 C22 118.40(19) . .
C23 C22 C21 119.70(18) . .
N2 C23 C22 121.89(19) . .
N2 C23 C31 117.40(18) . .
C22 C23 C31 120.70(18) . .
N2 C24 C25 122.10(18) . .
N2 C24 C26 115.79(19) . .
C25 C24 C26 122.07(19) . .
C21 C25 C24 119.44(19) . .
C27 C26 C24 120.5(2) . .
C27 C26 C30 116.2(2) . .
C30 C26 C24 123.3(2) . .
C26 C27 C28 120.7(3) . .
N3 C28 C27 123.6(3) . .
N3 C29 C30 124.2(3) . .
C26 C30 C29 119.2(2) . .
C32 C31 C23 121.8(2) . .
C32 C31 C35 116.9(2) . .
C35 C31 C23 121.25(19) . .
C33 C32 C31 119.8(2) . .
N4 C33 C32 123.9(2) . .
N4 C34 C35 123.4(2) . .
C34 C35 C31 119.6(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.1267(16) 5_666
Co1 O1 2.1267(16) .
Co1 O2 2.1242(15) 5_666
Co1 O2 2.1242(15) .
Co1 N1 2.1960(17) .
Co1 N1 2.1959(17) 5_666
Co1 C1 2.440(2) .
Co1 C1 2.440(2) 5_666
Co2 O5 2.0524(15) 3_565
Co2 O5 2.0524(15) 4_565
Co2 O6 2.1451(16) 2_655
Co2 O6 2.1451(16) .
Co2 N4 2.1603(18) 2_655
Co2 N4 2.1603(18) .
O1 C1 1.263(3) .
O2 C1 1.262(3) .
O3 C8 1.218(3) .
O4 C15 1.239(3) .
O5 Co2 2.0523(15) 3_435
O5 C15 1.259(3) .
N1 C16 1.330(3) .
N1 C20 1.341(3) .
N2 C23 1.351(3) .
N2 C24 1.349(3) .
N3 C28 1.324(4) .
N3 C29 1.327(4) .
N4 C33 1.336(3) .
N4 C34 1.337(3) .
C1 C2 1.498(3) .
C2 C3 1.393(3) .
C2 C7 1.383(3) .
C3 C4 1.380(3) .
C4 C5 1.390(3) .
C5 C6 1.392(3) .
C5 C8 1.500(3) .
C6 C7 1.378(3) .
C8 C9 1.488(3) .
C9 C10 1.395(3) .
C9 C14 1.390(3) .
C10 C11 1.376(3) .
C11 C12 1.391(3) .
C12 C13 1.386(3) .
C12 C15 1.511(3) .
C13 C14 1.377(3) .
C16 C17 1.377(3) .
C17 C18 1.389(3) .
C18 C19 1.384(3) .
C18 C21 1.489(3) .
C19 C20 1.383(3) .
C21 C22 1.387(3) .
C21 C25 1.383(3) .
C22 C23 1.384(3) .
C23 C31 1.486(3) .
C24 C25 1.388(3) .
C24 C26 1.493(3) .
C26 C27 1.377(3) .
C26 C30 1.382(3) .
C27 C28 1.379(3) .
C29 C30 1.394(3) .
C31 C32 1.379(3) .
C31 C35 1.389(3) .
C32 C33 1.372(3) .
C34 C35 1.380(3) .
