#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/01/1100142.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_1100142
loop_
_publ_author_name
'Raj Pal Sharma'
'Ritu Bala'
'Rajni Sharma'
'Juan M. Salas'
'Miguel Quiros'
_journal_name_full               'Journal of Coordination Chemistry'
_journal_page_first              217
_journal_page_last               223
_journal_paper_doi               10.1080/0095897042000327888
_journal_volume                  58
_journal_year                    2005
_chemical_formula_sum            'Cl Co Cr2 H20 N6 O8'
_chemical_formula_weight         430.60
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 112.962(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0218(9)
_cell_length_b                   9.3216(8)
_cell_length_c                   16.2203(13)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.14
_cell_measurement_theta_min      12.76
_cell_volume                     1395.2(2)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2θ/ω 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  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5167
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.21
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.935
_exptl_absorpt_correction_T_max  0.5074
_exptl_absorpt_correction_T_min  0.3052
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.050
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.558
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.072
_refine_ls_goodness_of_fit_obs   1.091
_refine_ls_hydrogen_treatment
;
 Riding on their parent atoms, thermal parameters 1.2 times those of their
 parent atoms
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         4018
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.071
_refine_ls_restrained_S_obs      1.091
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_obs          0.0326
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0550P)²+0.6000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0949
_refine_ls_wR_factor_obs         0.0906
_reflns_number_observed          3547
_reflns_number_total             4018
_reflns_observed_criterion       >2sigma(I)
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+0.6000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+0.6000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 2(1)/c'
_cod_original_formula_sum        'H20 Cl Co Cr2 N6 O8'
_cod_database_code               1100142
loop_
_symmetry_equiv_pos_as_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Co Co 0.29027(3) 0.25163(2) 0.062146(15) 0.01434(8) Uani 1 d . .
N1 N 0.4369(2) 0.4004(2) 0.11970(11) 0.0227(3) Uani 1 d . .
H11 H 0.3936(2) 0.4854(2) 0.11371(11) 0.027 Uiso 1 d R .
H12 H 0.5005(2) 0.4029(2) 0.09380(11) 0.027 Uiso 1 d R .
H13 H 0.4827(2) 0.3802(2) 0.17760(11) 0.027 Uiso 1 d R .
N2 N 0.3462(2) 0.2423(2) -0.04192(11) 0.0230(3) Uani 1 d . .
H21 H 0.4418(3) 0.2520(15) -0.02338(15) 0.028 Uiso 1 d R .
H22 H 0.3025(12) 0.3127(9) -0.0800(4) 0.028 Uiso 1 d R .
H23 H 0.3194(13) 0.1581(6) -0.0692(6) 0.028 Uiso 1 d R .
N3 N 0.4348(2) 0.1053(2) 0.12564(11) 0.0249(3) Uani 1 d . .
H31 H 0.4808(2) 0.1312(2) 0.18260(11) 0.030 Uiso 1 d R .
H32 H 0.4984(2) 0.0967(2) 0.10003(11) 0.030 Uiso 1 d R .
H33 H 0.3906(2) 0.0216(2) 0.12309(11) 0.030 Uiso 1 d R .
N4 N 0.2307(2) 0.2609(2) 0.16393(12) 0.0250(3) Uani 1 d . .
H41 H 0.1888(2) 0.3452(2) 0.16372(12) 0.030 Uiso 1 d R .
H42 H 0.3082(2) 0.2512(2) 0.21481(12) 0.030 Uiso 1 d R .
H43 H 0.1682(2) 0.1906(2) 0.15941(12) 0.030 Uiso 1 d R .
N5 N 0.1468(2) 0.1014(2) 0.00745(12) 0.0275(3) Uani 1 d . .
H51 H 0.1479(2) 0.0391(2) 0.04930(12) 0.033 Uiso 1 d R .
H52 H 0.1681(2) 0.0560(2) -0.03415(12) 0.033 Uiso 1 d R .
H53 H 0.0592(2) 0.1406(2) -0.01770(12) 0.033 Uiso 1 d R .
N6 N 0.1460(2) 0.3988(2) 0.00127(12) 0.0280(3) Uani 1 d . .
H61 H 0.1688(2) 0.4405(2) -0.04088(12) 0.034 Uiso 1 d R .
H62 H 0.1448(2) 0.4644(2) 0.04082(12) 0.034 Uiso 1 d R .
H63 H 0.0589(2) 0.3584(2) -0.02381(12) 0.034 Uiso 1 d R .
Cr1 Cr 0.08247(4) 0.92583(3) 0.24259(2) 0.02526(9) Uani 1 d . .
Cr2 Cr 0.23661(3) 0.74715(3) 0.42025(2) 0.01921(9) Uani 1 d . .
O1 O 0.1746(2) 0.7693(2) 0.30304(10) 0.0356(4) Uani 1 d . .
O2 O 0.1270(2) 0.9470(2) 0.15801(12) 0.0470(5) Uani 1 d . .
O3 O 0.1307(3) 1.0617(2) 0.30840(13) 0.0508(5) Uani 1 d . .
O4 O -0.0900(2) 0.9025(2) 0.2073(2) 0.0524(5) Uani 1 d . .
O5 O 0.3425(2) 0.8821(2) 0.46518(10) 0.0296(3) Uani 1 d . .
O6 O 0.3283(2) 0.5983(2) 0.44588(11) 0.0301(3) Uani 1 d . .
O7 O 0.1018(2) 0.7441(2) 0.45110(14) 0.0389(4) Uani 1 d . .
Cl Cl 0.55198(7) 0.25924(5) 0.32599(3) 0.03285(13) Uani 1 d . .
O1W O 0.1606(3) 0.5909(2) 0.15014(14) 0.0502(5) Uani 1 d D .
H11W H 0.2274(31) 0.6531(33) 0.1593(24) 0.060 Uiso 1 d D .
H12W H 0.1639(41) 0.6002(39) 0.2038(15) 0.060 Uiso 1 d D .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 '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'
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'
Cr Cr 0.3209 0.6236 '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
N5 Co N6 90.31(9) . . ?
N5 Co N3 90.10(8) . . ?
N6 Co N3 178.78(7) . . ?
N5 Co N4 90.14(7) . . ?
N6 Co N4 89.21(8) . . ?
N3 Co N4 89.64(7) . . ?
N5 Co N1 178.72(7) . . ?
N6 Co N1 90.76(8) . . ?
N3 Co N1 88.82(8) . . ?
N4 Co N1 89.17(7) . . ?
N5 Co N2 89.10(7) . . ?
N6 Co N2 89.97(7) . . ?
N3 Co N2 91.18(7) . . ?
N4 Co N2 178.88(7) . . ?
N1 Co N2 91.61(7) . . ?
Co N1 O5 106.64(7) . 2_645 ?
Co N1 Cl 95.69(6) . . ?
O5 N1 Cl 113.78(6) 2_645 . ?
Co N3 O6 110.04(7) . 2_645 ?
Co N3 Cl 138.98(8) . 2_645 ?
O6 N3 Cl 96.04(5) 2_645 2_645 ?
Co N3 Cl 96.89(6) . . ?
O6 N3 Cl 110.74(6) 2_645 . ?
Cl N3 Cl 102.89(4) 2_645 . ?
Co N4 Cl 98.56(7) . . ?
Co N5 O2 104.63(8) . 1_545 ?
Co N5 O6 99.21(7) . 4_565 ?
O2 N5 O6 102.66(8) 1_545 4_565 ?
Co N5 O2 139.47(9) . 3_565 ?
O2 N5 O2 109.57(7) 1_545 3_565 ?
O6 N5 O2 93.97(7) 4_565 3_565 ?
Co N6 O1W 102.73(8) . . ?
O3 Cr1 O4 110.26(13) . . ?
O3 Cr1 O2 110.96(11) . . ?
O4 Cr1 O2 109.25(12) . . ?
O3 Cr1 O1 108.68(9) . . ?
O4 Cr1 O1 109.61(10) . . ?
O2 Cr1 O1 108.05(9) . . ?
O7 Cr2 O5 110.74(9) . . ?
O7 Cr2 O6 111.34(9) . . ?
O5 Cr2 O6 109.93(9) . . ?
O7 Cr2 O1 110.49(11) . . ?
O5 Cr2 O1 106.65(8) . . ?
O6 Cr2 O1 107.54(8) . . ?
Cr2 O1 Cr1 124.86(9) . . ?
Cr2 O1 O1W 136.20(9) . . ?
Cr1 O1 O1W 98.82(8) . . ?
N4 Cl N3 49.70(4) . . ?
N4 Cl N1 49.30(4) . . ?
N3 Cl N1 48.73(4) . . ?
O1 O1W N6 177.22(10) . . ?
O1 O1W Cl 82.83(6) . 2_655 ?
N6 O1W Cl 98.77(7) . 2_655 ?
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
Co N5 1.954(2) . ?
Co N6 1.958(2) . ?
Co N3 1.964(2) . ?
Co N4 1.964(2) . ?
Co N1 1.971(2) . ?
Co N2 1.977(2) . ?
N1 O5 3.031(2) 2_645 ?
N1 Cl 3.354(2) . ?
N3 O6 3.022(2) 2_645 ?
N3 Cl 3.310(2) 2_645 ?
N3 Cl 3.320(2) . ?
N4 Cl 3.267(2) . ?
N5 O2 2.908(2) 1_545 ?
N5 O6 3.031(2) 4_565 ?
N5 O2 3.032(3) 3_565 ?
N6 O1W 2.964(3) . ?
Cr1 O3 1.605(2) . ?
Cr1 O4 1.609(2) . ?
Cr1 O2 1.612(2) . ?
Cr1 O1 1.799(2) . ?
Cr2 O7 1.614(2) . ?
Cr2 O5 1.624(2) . ?
Cr2 O6 1.6260(15) . ?
Cr2 O1 1.767(2) . ?
O1 O1W 2.944(2) . ?
O1W Cl 3.168(2) 2_655 ?
