#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:16:03 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179782 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/78/7007892.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_7007892
loop_
_publ_author_name
'Mohr, Fabian'
'Cerrada, Elena'
'Laguna, Mariano'
_publ_section_title
;
 Synthesis and coordination chemistry of an alkyne functionalised
 bis(pyrazolyl)methane ligand.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5567
_journal_page_last               5573
_journal_paper_doi               10.1039/b613311h
_journal_year                    2006
_chemical_formula_sum            'C16 H14 Cl2 Co N4 O'
_chemical_formula_weight         408.14
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.643(2)
_cell_angle_beta                 97.344(2)
_cell_angle_gamma                108.028(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2354(9)
_cell_length_b                   9.3496(11)
_cell_length_c                   11.5484(13)
_cell_measurement_temperature    293(2)
_cell_volume                     829.60(16)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SHELXTL'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'CIFTAB (Sheldrick, 1197)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.1009
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7492
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    1.367
_exptl_absorpt_correction_T_max  0.934472
_exptl_absorpt_correction_T_min  0.738704
_exptl_absorpt_correction_type   'multi-scan correction'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             414
_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.067
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.864
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.864
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.077
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0220P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0832
_reflns_number_gt                2759
_reflns_number_total             3851
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b613311h.txt
_cod_data_source_block           ele78as
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7007892
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.15346(6) 0.10666(5) 0.13210(4) 0.01570(13) Uani 1 1 d . . .
Cl1 Cl -0.00876(10) 0.18252(10) 0.25410(7) 0.0212(2) Uani 1 1 d . . .
Cl2 Cl 0.09757(10) 0.15392(9) -0.06086(7) 0.01731(19) Uani 1 1 d . . .
N1 N 0.3101(3) -0.0245(3) 0.1300(2) 0.0153(6) Uani 1 1 d . . .
N2 N 0.3810(3) 0.2989(3) 0.1822(2) 0.0152(6) Uani 1 1 d . . .
O1 O 0.6633(3) 0.3726(3) 0.46948(19) 0.0258(6) Uani 1 1 d . . .
N3 N 0.4757(3) 0.0188(3) 0.1914(2) 0.0133(6) Uani 1 1 d . . .
N4 N 0.5367(3) 0.2855(3) 0.2260(2) 0.0148(6) Uani 1 1 d . . .
C1 C 0.5632(4) -0.0709(4) 0.1525(3) 0.0153(7) Uani 1 1 d . . .
H1 H 0.672(4) -0.056(4) 0.179(3) 0.019(10) Uiso 1 1 d . . .
C2 C 0.4534(4) -0.1778(4) 0.0642(3) 0.0165(7) Uani 1 1 d . . .
H2 H 0.477(4) -0.254(3) 0.022(3) 0.010(8) Uiso 1 1 d . . .
C3 C 0.3007(4) -0.1455(4) 0.0529(3) 0.0160(7) Uani 1 1 d . . .
H3 H 0.192(4) -0.198(3) 0.003(3) 0.018(9) Uiso 1 1 d . . .
C4 C 0.4218(5) 0.4336(4) 0.1446(3) 0.0179(8) Uani 1 1 d . . .
H4 H 0.338(4) 0.471(3) 0.114(2) 0.005(8) Uiso 1 1 d . . .
C5 C 0.6007(5) 0.5061(4) 0.1639(3) 0.0192(8) Uani 1 1 d . . .
H5 H 0.662(4) 0.596(3) 0.142(2) 0.009(8) Uiso 1 1 d . . .
C6 C 0.6687(5) 0.4078(4) 0.2157(3) 0.0180(8) Uani 1 1 d . . .
H6 H 0.784(4) 0.403(3) 0.239(3) 0.014(9) Uiso 1 1 d . . .
C7 C 0.5433(4) 0.1528(4) 0.2808(3) 0.0145(7) Uani 1 1 d . . .
H7 H 0.664(3) 0.165(3) 0.301(2) 0.000(7) Uiso 1 1 d . . .
C8 C 0.4507(4) 0.1406(4) 0.3869(3) 0.0156(7) Uani 1 1 d . . .
C9 C 0.5157(4) 0.2608(4) 0.4821(3) 0.0196(8) Uani 1 1 d . . .
C10 C 0.4306(5) 0.2601(5) 0.5776(3) 0.0255(9) Uani 1 1 d . . .
H10 H 0.475(4) 0.342(3) 0.638(3) 0.015(9) Uiso 1 1 d . . .
C11 C 0.2830(5) 0.1390(5) 0.5810(3) 0.0266(9) Uani 1 1 d . . .
H11 H 0.212(4) 0.137(4) 0.642(3) 0.027(10) Uiso 1 1 d . . .
C12 C 0.2249(5) 0.0168(5) 0.4928(3) 0.0253(9) Uani 1 1 d . . .
H12 H 0.132(4) -0.067(4) 0.501(3) 0.032(11) Uiso 1 1 d . . .
C13 C 0.3094(4) 0.0181(4) 0.3955(3) 0.0203(8) Uani 1 1 d . . .
H13 H 0.263(4) -0.069(4) 0.336(3) 0.026(10) Uiso 1 1 d . . .
C14 C 0.7551(6) 0.4837(4) 0.5706(3) 0.0294(10) Uani 1 1 d . . .
H15 H 0.839(4) 0.556(4) 0.541(3) 0.024(10) Uiso 1 1 d . . .
H14 H 0.670(4) 0.526(3) 0.598(3) 0.014(9) Uiso 1 1 d . . .
C15 C 0.8356(5) 0.4176(4) 0.6628(3) 0.0273(9) Uani 1 1 d . . .
C16 C 0.8992(5) 0.3647(5) 0.7366(4) 0.0349(10) Uani 1 1 d . . .
H16 H 0.941(5) 0.322(5) 0.790(4) 0.059(15) 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'
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
_geom_angle_publ_flag
N1 Co1 N2 87.65(10) . . ?
N1 Co1 Cl1 138.93(8) . . ?
N2 Co1 Cl1 97.27(7) . . ?
N1 Co1 Cl2 106.31(8) . . ?
N2 Co1 Cl2 94.88(7) . . ?
Cl1 Co1 Cl2 113.78(4) . . ?
N1 Co1 Cl2 84.08(8) . 2 ?
N2 Co1 Cl2 171.42(7) . 2 ?
Cl1 Co1 Cl2 90.50(3) . 2 ?
Cl2 Co1 Cl2 85.25(3) . 2 ?
Co1 Cl2 Co1 94.75(3) . 2 ?
C3 N1 N3 103.5(3) . . ?
C3 N1 Co1 130.2(2) . . ?
N3 N1 Co1 124.3(2) . . ?
C4 N2 N4 104.4(3) . . ?
C4 N2 Co1 129.8(2) . . ?
N4 N2 Co1 121.9(2) . . ?
C9 O1 C14 118.1(3) . . ?
C1 N3 N1 111.6(3) . . ?
C1 N3 C7 126.8(3) . . ?
N1 N3 C7 121.5(3) . . ?
C6 N4 N2 111.5(3) . . ?
C6 N4 C7 128.3(3) . . ?
N2 N4 C7 120.2(3) . . ?
N3 C1 C2 107.4(3) . . ?
C1 C2 C3 105.5(3) . . ?
N1 C3 C2 112.1(3) . . ?
N2 C4 C5 111.5(3) . . ?
C6 C5 C4 104.9(3) . . ?
N4 C6 C5 107.7(3) . . ?
N3 C7 N4 108.8(2) . . ?
N3 C7 C8 113.7(3) . . ?
N4 C7 C8 111.0(3) . . ?
C13 C8 C9 118.7(3) . . ?
C13 C8 C7 123.6(3) . . ?
C9 C8 C7 117.7(3) . . ?
O1 C9 C10 125.1(3) . . ?
O1 C9 C8 114.8(3) . . ?
C10 C9 C8 120.1(3) . . ?
C9 C10 C11 119.7(3) . . ?
C12 C11 C10 120.7(4) . . ?
C11 C12 C13 119.5(4) . . ?
C8 C13 C12 120.9(3) . . ?
O1 C14 C15 112.1(3) . . ?
C16 C15 C14 179.7(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.037(3) . ?
Co1 N2 2.124(3) . ?
Co1 Cl1 2.2680(9) . ?
Co1 Cl2 2.3303(9) . ?
Co1 Cl2 2.6343(9) 2 ?
Cl2 Co1 2.6343(9) 2 ?
N1 C3 1.344(4) . ?
N1 N3 1.372(3) . ?
N2 C4 1.330(4) . ?
N2 N4 1.365(3) . ?
O1 C9 1.371(4) . ?
O1 C14 1.436(4) . ?
N3 C1 1.343(4) . ?
N3 C7 1.453(4) . ?
N4 C6 1.339(4) . ?
N4 C7 1.459(4) . ?
C1 C2 1.365(4) . ?
C2 C3 1.376(4) . ?
C4 C5 1.396(5) . ?
C5 C6 1.363(5) . ?
C7 C8 1.519(4) . ?
C8 C13 1.380(4) . ?
C8 C9 1.411(4) . ?
C9 C10 1.380(5) . ?
C10 C11 1.389(5) . ?
C11 C12 1.371(5) . ?
C12 C13 1.394(5) . ?
C14 C15 1.469(5) . ?
C15 C16 1.172(5) . ?
