#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/62/7006221.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_7006221
loop_
_publ_author_name
'Carabineiro, Sónia A'
'Gomes, Pedro T.'
'Veiros, Luís F'
'Freire, Cristina'
'Pereira, Laura C. J.'
'Henriques, Rui T.'
'Warren, John E.'
'Pascu, Sofia I.'
_publ_section_title
;
 Bis(ketopyrrolyl) complexes of Co(II) stabilised by trimethylphosphine
 ligands.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5460
_journal_page_last               5470
_journal_paper_doi               10.1039/b710162g
_journal_year                    2007
_chemical_formula_moiety         'C18 H30 Co1 N2 O2 P2'
_chemical_formula_sum            'C18 H30 Co N2 O2 P2'
_chemical_formula_weight         395.33
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             06-11-24
_audit_creation_method           CRYSTALS_ver_12.82
_cell_angle_alpha                90
_cell_angle_beta                 92.070(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.0704(5)
_cell_length_b                   10.0296(5)
_cell_length_c                   13.2877(8)
_cell_measurement_reflns_used    5291
_cell_measurement_temperature    180
_cell_measurement_theta_max      26
_cell_measurement_theta_min      1
_cell_volume                     1074.84(11)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT. Nonius (1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.070
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5493
_diffrn_reflns_theta_full        25.292
_diffrn_reflns_theta_max         26.074
_diffrn_reflns_theta_min         2.525
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_description       plate
_exptl_crystal_F_000             450
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1132
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.001620
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
0.465 0.757E-01 0.268
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0596
_refine_ls_wR_factor_gt          0.0382
_refine_ls_wR_factor_ref         0.0382
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                1305
_reflns_number_total             2102
_reflns_threshold_expression     I>3.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.3232(8)
_cod_data_source_file            b710162g.txt
_cod_data_source_block           compound_2b_(js0409)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 21/n 1 '
_cod_original_formula_sum        'C18 H30 Co1 N2 O2 P2'
_cod_database_code               7006221
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Co1 Co 0.0000 0.0000 0.0000 0.0257 1.0000 Uani S . . . . .
N1 N -0.0426(3) -0.1568(2) -0.07970(19) 0.0270 1.0000 Uani . . . . . .
P1 P -0.17926(10) -0.06673(9) 0.11588(6) 0.0298 1.0000 Uani . . . . . .
O1 O 0.1913(3) -0.1497(2) 0.06901(17) 0.0339 1.0000 Uani . . . . . .
C1 C -0.1473(4) -0.1917(3) -0.1560(2) 0.0309 1.0000 Uani . . . . . .
C2 C -0.1229(4) -0.3235(4) -0.1847(3) 0.0362 1.0000 Uani . . . . . .
C3 C 0.0030(4) -0.3728(3) -0.1222(3) 0.0355 1.0000 Uani . . . . . .
C4 C 0.0530(4) -0.2681(3) -0.0577(2) 0.0270 1.0000 Uani . . . . . .
C5 C 0.1760(4) -0.2570(3) 0.0213(2) 0.0300 1.0000 Uani . . . . . .
C6 C 0.2916(4) -0.3710(4) 0.0450(3) 0.0434 1.0000 Uani . . . . . .
C100 C -0.0901(5) -0.0807(5) 0.2426(3) 0.0542 1.0000 Uani . . . . . .
C101 C -0.3548(5) 0.0423(4) 0.1345(3) 0.0539 1.0000 Uani . . . . . .
C102 C -0.2776(6) -0.2276(4) 0.0968(4) 0.0639 1.0000 Uani . . . . . .
H11 H -0.2267 -0.1340 -0.1863 0.0373 1.0000 Uiso . . . . . .
H21 H -0.1812 -0.3680 -0.2363 0.0444 1.0000 Uiso . . . . . .
H31 H 0.0476 -0.4592 -0.1231 0.0430 1.0000 Uiso . . . . . .
H61 H 0.2364 -0.4545 0.0391 0.0655 1.0000 Uiso . . . . . .
H62 H 0.3387 -0.3632 0.1124 0.0655 1.0000 Uiso . . . . . .
H63 H 0.3785 -0.3704 -0.0008 0.0656 1.0000 Uiso . . . . . .
H1001 H 0.0002 -0.1435 0.2416 0.0810 1.0000 Uiso . . . . . .
H1002 H -0.1719 -0.1118 0.2883 0.0810 1.0000 Uiso . . . . . .
H1003 H -0.0490 0.0052 0.2637 0.0809 1.0000 Uiso . . . . . .
H1011 H -0.4165 0.0531 0.0720 0.0814 1.0000 Uiso . . . . . .
H1012 H -0.4249 0.0065 0.1839 0.0807 1.0000 Uiso . . . . . .
H1013 H -0.3124 0.1272 0.1572 0.0812 1.0000 Uiso . . . . . .
H1021 H -0.3365 -0.2282 0.0329 0.0969 1.0000 Uiso . . . . . .
H1022 H -0.3519 -0.2449 0.1504 0.0966 1.0000 Uiso . . . . . .
H1023 H -0.1915 -0.2941 0.0975 0.0968 1.0000 Uiso . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 2_555 Co1 . N1 2_555 77.95(9) yes
O1 2_555 Co1 . P1 2_555 88.41(6) yes
N1 2_555 Co1 . P1 2_555 91.55(8) yes
O1 2_555 Co1 . N1 . 102.05(9) yes
N1 2_555 Co1 . N1 . 179.994 yes
P1 2_555 Co1 . N1 . 88.45(8) yes
O1 2_555 Co1 . P1 . 91.59(6) yes
N1 2_555 Co1 . P1 . 88.45(8) yes
P1 2_555 Co1 . P1 . 179.995 yes
N1 . Co1 . P1 . 91.55(8) yes
O1 2_555 Co1 . O1 . 179.995 yes
N1 2_555 Co1 . O1 . 102.05(9) yes
P1 2_555 Co1 . O1 . 91.59(6) yes
N1 . Co1 . O1 . 77.95(9) yes
P1 . Co1 . O1 . 88.41(6) yes
Co1 . N1 . C1 . 136.5(2) yes
Co1 . N1 . C4 . 117.2(2) yes
C1 . N1 . C4 . 106.2(3) yes
Co1 . P1 . C100 . 114.50(13) yes
Co1 . P1 . C101 . 116.01(13) yes
C100 . P1 . C101 . 101.9(2) yes
Co1 . P1 . C102 . 117.25(15) yes
C100 . P1 . C102 . 102.6(2) yes
C101 . P1 . C102 . 102.5(2) yes
Co1 . O1 . C5 . 107.7(2) yes
N1 . C1 . C2 . 111.3(3) yes
N1 . C1 . H11 . 124.1 no
C2 . C1 . H11 . 124.5 no
C1 . C2 . C3 . 106.4(3) yes
C1 . C2 . H21 . 125.8 no
C3 . C2 . H21 . 127.8 no
C2 . C3 . C4 . 106.8(3) yes
C2 . C3 . H31 . 126.6 no
C4 . C3 . H31 . 126.6 no
C3 . C4 . N1 . 109.2(3) yes
C3 . C4 . C5 . 133.3(3) yes
N1 . C4 . C5 . 117.5(3) yes
C4 . C5 . O1 . 119.6(3) yes
C4 . C5 . C6 . 120.5(3) yes
O1 . C5 . C6 . 119.9(3) yes
C5 . C6 . H61 . 111.6 no
C5 . C6 . H62 . 110.8 no
H61 . C6 . H62 . 108.4 no
C5 . C6 . H63 . 109.3 no
H61 . C6 . H63 . 108.0 no
H62 . C6 . H63 . 108.7 no
P1 . C100 . H1001 . 108.3 no
P1 . C100 . H1002 . 110.6 no
H1001 . C100 . H1002 . 109.4 no
P1 . C100 . H1003 . 108.9 no
H1001 . C100 . H1003 . 109.7 no
H1002 . C100 . H1003 . 110.0 no
P1 . C101 . H1011 . 109.5 no
P1 . C101 . H1012 . 110.7 no
H1011 . C101 . H1012 . 109.7 no
P1 . C101 . H1013 . 107.8 no
H1011 . C101 . H1013 . 109.8 no
H1012 . C101 . H1013 . 109.3 no
P1 . C102 . H1021 . 109.3 no
P1 . C102 . H1022 . 109.8 no
H1021 . C102 . H1022 . 110.6 no
P1 . C102 . H1023 . 107.7 no
H1021 . C102 . H1023 . 109.8 no
H1022 . C102 . H1023 . 109.6 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . O1 2_555 2.319(2) yes
Co1 . N1 2_555 1.920(2) yes
Co1 . P1 2_555 2.2523(8) yes
Co1 . N1 . 1.920(2) yes
Co1 . P1 . 2.2523(8) yes
Co1 . O1 . 2.319(2) yes
N1 . C1 . 1.343(4) yes
N1 . C4 . 1.382(4) yes
P1 . C100 . 1.812(4) yes
P1 . C101 . 1.814(4) yes
P1 . C102 . 1.812(4) yes
O1 . C5 . 1.253(4) yes
C1 . C2 . 1.392(5) yes
C1 . H11 . 0.943 no
C2 . C3 . 1.381(5) yes
C2 . H21 . 0.932 no
C3 . C4 . 1.405(4) yes
C3 . H31 . 0.939 no
C4 . C5 . 1.422(4) yes
C5 . C6 . 1.501(5) yes
C6 . H61 . 0.950 no
C6 . H62 . 0.964 no
C6 . H63 . 0.945 no
C100 . H1001 . 0.964 no
C100 . H1002 . 0.965 no
C100 . H1003 . 0.961 no
C101 . H1011 . 0.959 no
C101 . H1012 . 0.952 no
C101 . H1013 . 0.962 no
C102 . H1021 . 0.958 no
C102 . H1022 . 0.964 no
C102 . H1023 . 0.963 no
