#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/93/7109345.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_7109345
loop_
_publ_author_name
'Fen Yang'
'Qi Zhou'
'Yiquan Zhang'
'Guang Zeng'
'Guanghua Li'
'Zhan Shi'
'Bingwu Wang'
'Shouhua Feng'
_publ_section_title
;
 Inspiration from old molecules: field-induced slow magnetic relaxation in
 three air-stable tetrahedral cobalt(II) compounds
;
_journal_name_full               Chem.Commun.
_journal_page_first              5289
_journal_paper_doi               10.1039/c3cc00277b
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C18 H15 Cl Co0.50 P'
_chemical_formula_sum            'C18 H15 Cl Co0.5 P'
_chemical_formula_weight         327.19
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.419(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7637(5)
_cell_length_b                   8.2529(6)
_cell_length_c                   17.2302(9)
_cell_measurement_reflns_used    2841
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      1.80
_cell_volume                     1604.57(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8677
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.7357
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             674
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2841
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0279P)²+0.6736P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                2449
_reflns_number_total             2841
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc00277b.txt
_cod_data_source_block           Compound-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2/c
_cod_original_formula_sum        'C18 H15 Cl Co0.50 P'
_cod_database_code               7109345
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.5000 0.30120(4) 0.2500 0.03712(12) Uani 1 2 d S
P1 P 0.67885(4) 0.45470(6) 0.29152(3) 0.03594(13) Uani 1 1 d .
Cl1 Cl 0.49476(5) 0.16146(8) 0.35842(4) 0.06431(18) Uani 1 1 d .
C1 C 0.80367(16) 0.3176(2) 0.33121(12) 0.0428(4) Uani 1 1 d .
C2 C 0.80845(19) 0.1758(3) 0.28935(15) 0.0569(6) Uani 1 1 d .
H2A H 0.7476 0.1504 0.2433 0.068 Uiso 1 1 calc R
C3 C 0.9042(2) 0.0716(3) 0.31618(19) 0.0754(8) Uani 1 1 d .
H3A H 0.9084 -0.0225 0.2874 0.090 Uiso 1 1 calc R
C4 C 0.9923(2) 0.1073(4) 0.3848(2) 0.0898(9) Uani 1 1 d .
H4A H 1.0560 0.0368 0.4028 0.108 Uiso 1 1 calc R
C5 C 0.9875(2) 0.2455(4) 0.42688(19) 0.0964(10) Uani 1 1 d .
H5A H 1.0478 0.2689 0.4736 0.116 Uiso 1 1 calc R
C6 C 0.89316(19) 0.3513(3) 0.40053(15) 0.0678(7) Uani 1 1 d .
H6A H 0.8901 0.4453 0.4296 0.081 Uiso 1 1 calc R
C7 C 0.71972(15) 0.5726(2) 0.21408(11) 0.0385(4) Uani 1 1 d .
C8 C 0.82903(17) 0.5586(3) 0.19909(13) 0.0547(6) Uani 1 1 d .
H8A H 0.8855 0.4876 0.2297 0.066 Uiso 1 1 calc R
C9 C 0.8542(2) 0.6501(3) 0.13878(15) 0.0676(7) Uani 1 1 d .
H9A H 0.9279 0.6405 0.1292 0.081 Uiso 1 1 calc R
C10 C 0.7713(2) 0.7552(3) 0.09288(14) 0.0599(6) Uani 1 1 d .
H10A H 0.7886 0.8155 0.0521 0.072 Uiso 1 1 calc R
C11 C 0.6632(2) 0.7710(3) 0.10742(14) 0.0586(6) Uani 1 1 d .
H11A H 0.6074 0.8429 0.0769 0.070 Uiso 1 1 calc R
C13 C 0.68489(15) 0.5969(2) 0.37339(11) 0.0386(4) Uani 1 1 d .
C12 C 0.63723(17) 0.6800(3) 0.16734(13) 0.0495(5) Uani 1 1 d .
H12A H 0.5635 0.6905 0.1766 0.059 Uiso 1 1 calc R
C14 C 0.71674(18) 0.7583(3) 0.37090(13) 0.0501(5) Uani 1 1 d .
H14A H 0.7396 0.7970 0.3269 0.060 Uiso 1 1 calc R
C15 C 0.7146(2) 0.8617(3) 0.43363(14) 0.0597(6) Uani 1 1 d .
H15A H 0.7356 0.9699 0.4315 0.072 Uiso 1 1 calc R
C16 C 0.68152(19) 0.8053(3) 0.49899(14) 0.0578(6) Uani 1 1 d .
H16A H 0.6802 0.8752 0.5411 0.069 Uiso 1 1 calc R
C17 C 0.6504(2) 0.6459(3) 0.50225(13) 0.0584(6) Uani 1 1 d .
H17A H 0.6288 0.6077 0.5469 0.070 Uiso 1 1 calc R
C18 C 0.65077(18) 0.5416(3) 0.43972(12) 0.0510(5) Uani 1 1 d .
H18A H 0.6282 0.4341 0.4419 0.061 Uiso 1 1 calc R
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'
P P 0.1023 0.0942 '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'
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
Cl1 Co1 Cl1 117.12(4) 2_655 .
Cl1 Co1 P1 107.308(19) 2_655 .
Cl1 Co1 P1 104.86(2) . .
Cl1 Co1 P1 104.86(2) 2_655 2_655
Cl1 Co1 P1 107.308(19) . 2_655
P1 Co1 P1 115.86(3) . 2_655
C13 P1 C7 105.22(9) . .
C13 P1 C1 104.95(9) . .
C7 P1 C1 104.72(8) . .
C13 P1 Co1 114.36(6) . .
C7 P1 Co1 117.18(6) . .
C1 P1 Co1 109.32(7) . .
C6 C1 C2 119.2(2) . .
C6 C1 P1 122.40(17) . .
C2 C1 P1 118.38(16) . .
C1 C2 C3 119.9(2) . .
C1 C2 H2A 120.0 . .
C3 C2 H2A 120.0 . .
C4 C3 C2 120.0(3) . .
C4 C3 H3A 120.0 . .
C2 C3 H3A 120.0 . .
C5 C4 C3 120.4(2) . .
C5 C4 H4A 119.8 . .
C3 C4 H4A 119.8 . .
C4 C5 C6 120.3(3) . .
C4 C5 H5A 119.9 . .
C6 C5 H5A 119.9 . .
C1 C6 C5 120.2(3) . .
C1 C6 H6A 119.9 . .
C5 C6 H6A 119.9 . .
C8 C7 C12 118.51(18) . .
C8 C7 P1 122.87(15) . .
C12 C7 P1 118.61(14) . .
C9 C8 C7 120.1(2) . .
C9 C8 H8A 119.9 . .
C7 C8 H8A 119.9 . .
C10 C9 C8 120.5(2) . .
C10 C9 H9A 119.7 . .
C8 C9 H9A 119.7 . .
C11 C10 C9 119.9(2) . .
C11 C10 H10A 120.0 . .
C9 C10 H10A 120.0 . .
C10 C11 C12 119.9(2) . .
C10 C11 H11A 120.0 . .
C12 C11 H11A 120.0 . .
C14 C13 C18 118.90(18) . .
C14 C13 P1 123.13(15) . .
C18 C13 P1 117.91(15) . .
C11 C12 C7 120.98(19) . .
C11 C12 H12A 119.5 . .
C7 C12 H12A 119.5 . .
C15 C14 C13 120.2(2) . .
C15 C14 H14A 119.9 . .
C13 C14 H14A 119.9 . .
C16 C15 C14 120.3(2) . .
C16 C15 H15A 119.9 . .
C14 C15 H15A 119.9 . .
C17 C16 C15 120.0(2) . .
C17 C16 H16A 120.0 . .
C15 C16 H16A 120.0 . .
C16 C17 C18 120.4(2) . .
C16 C17 H17A 119.8 . .
C18 C17 H17A 119.8 . .
C17 C18 C13 120.2(2) . .
C17 C18 H18A 119.9 . .
C13 C18 H18A 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 Cl1 2.2109(6) 2_655
Co1 Cl1 2.2109(6) .
Co1 P1 2.3858(5) .
Co1 P1 2.3858(5) 2_655
P1 C13 1.8209(19) .
P1 C7 1.8223(18) .
P1 C1 1.8265(19) .
C1 C6 1.379(3) .
C1 C2 1.384(3) .
C2 C3 1.389(3) .
C2 H2A 0.9300 .
C3 C4 1.365(4) .
C3 H3A 0.9300 .
C4 C5 1.362(4) .
C4 H4A 0.9300 .
C5 C6 1.383(3) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 C8 1.386(3) .
C7 C12 1.391(3) .
C8 C9 1.383(3) .
C8 H8A 0.9300 .
C9 C10 1.376(3) .
C9 H9A 0.9300 .
C10 C11 1.370(3) .
C10 H10A 0.9300 .
C11 C12 1.379(3) .
C11 H11A 0.9300 .
C13 C14 1.387(3) .
C13 C18 1.391(3) .
C12 H12A 0.9300 .
C14 C15 1.383(3) .
C14 H14A 0.9300 .
C15 C16 1.373(3) .
C15 H15A 0.9300 .
C16 C17 1.371(3) .
C16 H16A 0.9300 .
C17 C18 1.380(3) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
