#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:44:41 +0100 (vie 25 de mar de 2016) $
#$Revision: 179732 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/28/7002860.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_7002860
loop_
_publ_author_name
'Sengupta, Oindrila'
'Song, You'
'Mukherjee, Partha Sarathi'
_publ_section_title
;
 Co(ii) and Cr(iii) complexes of formate--formamide mixed ligands:
 synthesis, structures, single crystal-to-single crystal transformation
 and magnetic behaviour
;
_journal_issue                   46
_journal_name_full               'Dalton Transactions'
_journal_page_first              10343
_journal_page_last               10352
_journal_paper_doi               10.1039/b916878h
_journal_year                    2009
_chemical_formula_moiety         'C3 H3 Co N3 O6'
_chemical_formula_sum            'C3 H3 Co N3 O6'
_chemical_formula_weight         236.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           74
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.658(4)
_cell_length_b                   11.709(3)
_cell_length_c                   8.307(2)
_cell_measurement_reflns_used    1336
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      3.39
_cell_volume                     842.1(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1999)'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.2042
_diffrn_reflns_av_sigmaI/netI    0.0774
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3900
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    2.042
_exptl_absorpt_correction_T_max  0.7100
_exptl_absorpt_correction_T_min  0.6621
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         420
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0838
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1709P)²+0.1970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2243
_refine_ls_wR_factor_ref         0.2453
_reflns_number_gt                322
_reflns_number_total             420
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b916878h.txt
_cod_data_source_block           1b_
_cod_original_cell_volume        842.2(5)
_cod_original_sg_symbol_H-M      Imma
_cod_database_code               7002860
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z'
'-x, y+1/2, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'x, -y-1/2, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, 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_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 0.0000 0.5000 0.0000 0.0316(9) Uani 1 4 d S . .
O1 O 0.0000 0.3438(6) 0.1326(9) 0.046(2) Uani 1 2 d S . .
O2 O 0.1643(6) 0.5706(5) 0.1523(6) 0.0529(17) Uani 1 1 d . . .
C1 C 0.0000 0.2500 0.0629(17) 0.041(4) Uani 1 4 d S . .
H1 H 0.0000 0.2500 -0.0490 0.049 Uiso 1 4 calc SR . .
C2 C 0.2500 0.5312(12) 0.2500 0.083(6) Uani 1 2 d S . .
H2 H 0.2500 0.4518 0.2500 0.100 Uiso 1 2 calc SR . .
N1 N 0.5000 0.7500 0.040(2) 0.071(5) Uani 1 4 d S . .
N2 N 0.401(2) 0.686(2) -0.0269(17) 0.066(5) Uani 0.50 1 d P . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0511(14) 0.0302(14) 0.0135(12) 0.0001(7) 0.000 0.000
O1 0.075(5) 0.031(4) 0.033(4) 0.000(4) 0.000 0.000
O2 0.057(3) 0.057(4) 0.045(3) 0.005(3) -0.016(3) -0.008(3)
C1 0.052(8) 0.050(10) 0.020(7) 0.000 0.000 0.000
C2 0.138(16) 0.040(6) 0.072(11) 0.000 -0.069(12) 0.000
N1 0.081(12) 0.094(15) 0.039(8) 0.000 0.000 0.000
N2 0.069(11) 0.086(12) 0.044(8) 0.011(8) 0.005(7) -0.021(10)
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'
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
O2 Co1 O2 180.0 . 9_565 ?
O2 Co1 O2 86.5(3) . 12 ?
O2 Co1 O2 93.5(3) 9_565 12 ?
O2 Co1 O2 93.5(3) . 4_565 ?
O2 Co1 O2 86.5(3) 9_565 4_565 ?
O2 Co1 O2 180.0 12 4_565 ?
O2 Co1 O1 91.5(2) . . ?
O2 Co1 O1 88.5(2) 9_565 . ?
O2 Co1 O1 91.5(2) 12 . ?
O2 Co1 O1 88.5(2) 4_565 . ?
O2 Co1 O1 88.5(2) . 9_565 ?
O2 Co1 O1 91.5(2) 9_565 9_565 ?
O2 Co1 O1 88.5(2) 12 9_565 ?
O2 Co1 O1 91.5(2) 4_565 9_565 ?
O1 Co1 O1 180.0(4) . 9_565 ?
C1 O1 Co1 121.1(7) . . ?
C2 O2 Co1 133.4(8) . . ?
O1 C1 O1 124.4(13) . 2 ?
O2 C2 O2 134.5(14) 7_545 . ?
N2 N1 N2 72(2) . 11_575 ?
N2 N1 N2 128(2) . 2_665 ?
N2 N1 N2 85(2) 11_575 2_665 ?
N2 N1 N2 85(2) . 12_655 ?
N2 N1 N2 128(2) 11_575 12_655 ?
N2 N1 N2 72(2) 2_665 12_655 ?
N1 N2 N2 53.9(11) . 11_575 ?
N1 N2 N2 47.4(10) . 12_655 ?
N2 N2 N2 90.000(4) 11_575 12_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
Co1 O2 2.076(5) . ?
Co1 O2 2.076(5) 9_565 ?
Co1 O2 2.076(5) 12 ?
Co1 O2 2.076(5) 4_565 ?
Co1 O1 2.135(7) . ?
Co1 O1 2.135(7) 9_565 ?
O1 C1 1.242(10) . ?
O2 C2 1.192(8) . ?
C1 O1 1.242(10) 2 ?
C2 O2 1.192(8) 7_545 ?
N1 N2 1.27(2) . ?
N1 N2 1.27(2) 11_575 ?
N1 N2 1.27(2) 2_665 ?
N1 N2 1.27(2) 12_655 ?
N2 N2 1.50(5) 11_575 ?
N2 N2 1.72(4) 12_655 ?
