#------------------------------------------------------------------------------
#$Date: 2016-05-06 03:52:36 +0300 (Fri, 06 May 2016) $
#$Revision: 182646 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/45/7224551.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_7224551
loop_
_publ_author_name
'Huang, Tao'
'Wang, Yu-Ling'
'Yin, Qi'
'Karadeniz, Bahar'
'Li, Hong-Fang'
'Lü, Jian'
'Cao, Rong'
_publ_section_title
;
 Cobalt coordination polymers regulated by in situ ligand transformation
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2742
_journal_paper_doi               10.1039/C6CE00104A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C48 H28 Co N10 O6, 2(H2 O)'
_chemical_formula_sum            'C48 H32 Co N10 O8'
_chemical_formula_weight         935.76
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-11-23
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2015-12-02 deposited with the CCDC.
2016-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.876(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.6287(3)
_cell_length_b                   8.0502(2)
_cell_length_c                   23.5159(6)
_cell_measurement_reflns_used    4401
_cell_measurement_temperature    185.00(10)
_cell_measurement_theta_max      73.0210
_cell_measurement_theta_min      3.8460
_cell_volume                     2137.16(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      185.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details
;
  1 omega  -50.00   36.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.1492   38.0000   90.0000 86

  2 omega -116.00  -14.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.1492  -38.0000  -60.0000 102

  3 omega  -68.00   32.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.1492   77.0000  150.0000 100

  4 omega   97.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.2872   45.0000  -30.0000 81

  5 omega   32.00   94.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.2872  -45.0000 -120.0000 62

  6 omega   80.00  175.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.2872   45.0000 -120.0000 95

  7 omega   54.00   96.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.2872  -77.0000   60.0000 42

  8 omega   67.00   95.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.2872  -45.0000  -90.0000 28

  9 omega  112.00  138.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.2872  -77.0000   60.0000 26

 10 omega   37.00   86.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.2872  -30.0000   60.0000 49

 11 omega   35.00   74.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.2872  -45.0000  -30.0000 39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0994039000
_diffrn_orient_matrix_UB_12      0.0862891000
_diffrn_orient_matrix_UB_13      0.0455606000
_diffrn_orient_matrix_UB_21      0.0924978000
_diffrn_orient_matrix_UB_22      -0.0702278000
_diffrn_orient_matrix_UB_23      -0.0307847000
_diffrn_orient_matrix_UB_31      -0.0133959000
_diffrn_orient_matrix_UB_32      0.1557885000
_diffrn_orient_matrix_UB_33      -0.0390856000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            8273
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.374
_diffrn_reflns_theta_min         3.873
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.734
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48601
_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_density_diffrn    1.454
_exptl_crystal_F_000             962
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0442
_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)+(0.0760P)²+0.3080P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1215
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3766
_reflns_number_total             4180
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce00104a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7224550--7224552.cif.'
_cod_database_code               7224551
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'C H N O Co'
_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.
;
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O0AA(H0AA,H0AB)
2.b Rotating group:
 O3(H3A,H3B)
2.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
 C27(H27), C30(H30), C31(H31), C32(H32), C33(H33)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.0000 0.0000 0.0000 0.01858(14) Uani 1 2 d S T P
N2 N 0.25582(15) -0.6480(2) 0.17170(7) 0.0228(4) Uani 1 1 d . . .
O3 O 0.07837(13) 0.19876(19) 0.05401(6) 0.0274(3) Uani 1 1 d . . .
H3A H 0.0251 0.2793 0.0554 0.041 Uiso 1 1 d GR . .
H3B H 0.1374 0.2453 0.0407 0.041 Uiso 1 1 d GR . .
N4 N 0.13993(15) -0.1571(2) 0.04832(7) 0.0235(4) Uani 1 1 d . . .
C6 C 0.44157(17) -0.8298(3) 0.14527(8) 0.0198(4) Uani 1 1 d . . .
O7 O 0.77916(16) -1.2563(2) 0.01832(9) 0.0466(5) Uani 1 1 d . . .
C8 C 0.37710(17) -0.8923(3) 0.18342(8) 0.0207(4) Uani 1 1 d . . .
C9 C 0.26470(17) -0.4300(3) 0.10490(9) 0.0209(4) Uani 1 1 d . . .
C10 C 0.21776(19) -0.8490(3) 0.23917(9) 0.0263(5) Uani 1 1 d . . .
C11 C 0.28702(17) -0.7949(3) 0.19695(8) 0.0217(4) Uani 1 1 d . . .
C12 C 0.53809(18) -0.9247(3) 0.12822(9) 0.0215(4) Uani 1 1 d . . .
C13 C 0.41114(17) -0.6717(3) 0.12146(8) 0.0201(4) Uani 1 1 d . . .
C14 C 0.71210(18) -1.0703(3) 0.08203(9) 0.0243(4) Uani 1 1 d . . .
C15 C 0.31474(17) -0.5866(2) 0.13386(8) 0.0200(4) Uani 1 1 d . . .
C16 C 0.20193(18) -0.2561(3) 0.02098(9) 0.0228(4) Uani 1 1 d . . .
H16 H 0.2023 -0.2314 -0.0185 0.027 Uiso 1 1 calc R . .
C17 C 0.80347(19) -1.1324(3) 0.05066(10) 0.0256(4) Uani 1 1 d . . .
C18 C 0.40746(18) -1.0533(3) 0.20967(9) 0.0265(4) Uani 1 1 d . . .
C19 C 0.14482(19) -0.1888(3) 0.10493(9) 0.0274(4) Uani 1 1 d . . .
H19 H 0.1049 -0.1157 0.1255 0.033 Uiso 1 1 calc R . .
C20 C 0.26591(17) -0.3932(3) 0.04737(9) 0.0214(4) Uani 1 1 d . . .
H20 H 0.3093 -0.4600 0.0265 0.026 Uiso 1 1 calc R . .
C21 C 0.2018(2) -0.9398(4) 0.33357(10) 0.0382(6) Uani 1 1 d . . .
H21 H 0.2398 -0.9711 0.3725 0.046 Uiso 1 1 calc R . .
C22 C 0.5969(2) -1.1272(3) 0.06537(11) 0.0323(5) Uani 1 1 d . . .
H22 H 0.5773 -1.2160 0.0382 0.039 Uiso 1 1 calc R . .
C23 C 0.20488(19) -0.3221(3) 0.13449(9) 0.0261(4) Uani 1 1 d . . .
H23 H 0.2057 -0.3407 0.1745 0.031 Uiso 1 1 calc R . .
C24 C 0.74170(19) -0.9466(3) 0.12388(10) 0.0309(5) Uani 1 1 d . . .
H24 H 0.8217 -0.9111 0.1365 0.037 Uiso 1 1 calc R . .
N25 N 0.43238(19) -1.1807(3) 0.22967(9) 0.0399(5) Uani 1 1 d . . .
N26 N 0.0845(2) -0.9392(3) 0.31815(10) 0.0460(6) Uani 1 1 d . . .
C27 C 0.65523(19) -0.8740(3) 0.14748(9) 0.0295(5) Uani 1 1 d . . .
H27 H 0.6760 -0.7903 0.1766 0.035 Uiso 1 1 calc R . .
C28 C 0.48476(19) -0.6009(3) 0.08673(9) 0.0264(4) Uani 1 1 d . . .
N29 N 0.5509(2) -0.5488(3) 0.06202(10) 0.0437(5) Uani 1 1 d . . .
C30 C 0.50955(19) -1.0542(3) 0.08851(11) 0.0307(5) Uani 1 1 d . . .
H30 H 0.4303 -1.0932 0.0770 0.037 Uiso 1 1 calc R . .
C31 C 0.2724(2) -0.8966(3) 0.29546(10) 0.0331(5) Uani 1 1 d . . .
H31 H 0.3564 -0.9000 0.3081 0.040 Uiso 1 1 calc R . .
C32 C 0.0332(2) -0.8928(5) 0.26377(12) 0.0567(9) Uani 1 1 d . . .
H32 H -0.0509 -0.8917 0.2523 0.068 Uiso 1 1 calc R . .
C33 C 0.0949(2) -0.8458(4) 0.22276(11) 0.0447(7) Uani 1 1 d . . .
H33 H 0.0542 -0.8124 0.1845 0.054 Uiso 1 1 calc R . .
O0AA O -0.03941(18) 0.4780(2) 0.07249(8) 0.0412(4) Uani 1 1 d . . .
H0AA H -0.0967 0.5356 0.0508 0.062 Uiso 1 1 d G . .
H0AB H -0.0322 0.5037 0.1091 0.062 Uiso 1 1 d G . .
O1 O 0.89769(13) -1.0485(2) 0.05879(6) 0.0264(3) Uani 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 0.0181 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 180.0 3 .
O3 Co1 N4 91.99(6) . 3
O3 Co1 N4 88.01(6) . .
O3 Co1 N4 91.99(6) 3 .
O3 Co1 N4 88.01(6) 3 3
N4 Co1 N4 180.0 3 .
O1 Co1 O3 91.41(6) 3_645 .
O1 Co1 O3 88.59(6) 1_465 .
O1 Co1 O3 91.41(6) 1_465 3
O1 Co1 O3 88.59(6) 3_645 3
O1 Co1 N4 91.11(6) 1_465 .
O1 Co1 N4 88.89(6) 1_465 3
O1 Co1 N4 91.11(6) 3_645 3
O1 Co1 N4 88.89(6) 3_645 .
O1 Co1 O1 180.00(11) 3_645 1_465
C11 N2 C15 119.61(17) . .
C16 N4 Co1 121.43(13) . .
C16 N4 C19 117.62(18) . .
C19 N4 Co1 118.74(14) . .
C8 C6 C12 122.98(18) . .
C8 C6 C13 117.50(18) . .
C13 C6 C12 119.51(17) . .
C6 C8 C11 119.32(18) . .
C6 C8 C18 119.04(18) . .
C11 C8 C18 121.60(18) . .
C20 C9 C15 122.27(18) . .
C20 C9 C23 118.38(19) . .
C23 C9 C15 119.11(18) . .
C31 C10 C11 121.62(19) . .
C31 C10 C33 118.6(2) . .
C33 C10 C11 119.69(19) . .
N2 C11 C8 122.15(18) . .
N2 C11 C10 115.11(18) . .
C8 C11 C10 122.73(19) . .
C27 C12 C6 120.30(18) . .
C30 C12 C6 119.54(18) . .
C30 C12 C27 119.87(19) . .
C6 C13 C15 119.86(18) . .
C6 C13 C28 117.38(18) . .
C15 C13 C28 122.71(18) . .
C22 C14 C17 119.9(2) . .
C22 C14 C24 119.9(2) . .
C24 C14 C17 119.95(19) . .
N2 C15 C9 114.27(17) . .
N2 C15 C13 121.30(18) . .
C13 C15 C9 124.34(18) . .
N4 C16 C20 123.38(19) . .
O7 C17 C14 118.58(19) . .
O7 C17 O1 125.7(2) . .
O1 C17 C14 115.73(19) . .
N25 C18 C8 178.9(3) . .
N4 C19 C23 123.0(2) . .
C9 C20 C16 118.32(19) . .
N26 C21 C31 123.3(2) . .
C14 C22 C30 119.9(2) . .
C19 C23 C9 119.10(19) . .
C14 C24 C27 120.4(2) . .
C21 N26 C32 117.4(2) . .
C24 C27 C12 119.6(2) . .
N29 C28 C13 174.9(2) . .
C12 C30 C22 120.1(2) . .
C10 C31 C21 118.6(2) . .
N26 C32 C33 124.0(2) . .
C32 C33 C10 118.2(2) . .
C17 O1 Co1 128.18(14) . 1_645
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 2.1093(14) 3
Co1 O3 2.1093(14) .
Co1 N4 2.1569(17) 3
Co1 N4 2.1569(17) .
Co1 O1 2.0661(15) 1_465
Co1 O1 2.0661(15) 3_645
N2 C11 1.334(3) .
N2 C15 1.341(3) .
N4 C16 1.338(3) .
N4 C19 1.343(3) .
C6 C8 1.394(3) .
C6 C12 1.490(3) .
C6 C13 1.402(3) .
O7 C17 1.245(3) .
C8 C11 1.405(3) .
C8 C18 1.442(3) .
C9 C15 1.484(3) .
C9 C20 1.388(3) .
C9 C23 1.398(3) .
C10 C11 1.486(3) .
C10 C31 1.378(3) .
C10 C33 1.388(3) .
C12 C27 1.390(3) .
C12 C30 1.386(3) .
C13 C15 1.402(3) .
C13 C28 1.435(3) .
C14 C17 1.516(3) .
C14 C22 1.380(3) .
C14 C24 1.384(3) .
C16 C20 1.392(3) .
C17 O1 1.262(3) .
C18 N25 1.137(3) .
C19 C23 1.375(3) .
C21 N26 1.324(3) .
C21 C31 1.397(3) .
C22 C30 1.392(3) .
C24 C27 1.389(3) .
N26 C32 1.328(4) .
C28 N29 1.148(3) .
C32 C33 1.386(3) .
O1 Co1 2.0660(15) 1_645
