#------------------------------------------------------------------------------
#$Date: 2019-11-23 09:42:10 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232757 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/53/7235396.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_7235396
loop_
_publ_author_name
'Mirzaei, Masoud'
'Eshtiagh-Hosseini, Hossein'
'Bauzá, Antonio'
'Zarghami, Sara'
'Ballester, Pablo'
'Mague, Joel T.'
'Frontera, Antonio'
_publ_section_title
;
 On the importance of non covalent interactions in the structure of
 coordination Cu(ii) and Co(ii) complexes of pyrazine- and
 pyridine-dicarboxylic acid derivatives: experimental and theoretical
 views
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              6149
_journal_paper_doi               10.1039/C4CE00003J
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C6 H6 Co N2, 2(H2 O)'
_chemical_formula_sum            'C6 H10 Co N2 O8'
_chemical_formula_weight         297.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 111.118(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5445(4)
_cell_length_b                   7.3874(3)
_cell_length_c                   11.8763(6)
_cell_measurement_reflns_used    7909
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      69.6724
_cell_measurement_theta_min      3.9902
_cell_volume                     1026.68(7)
_computing_cell_refinement       'SAINT (Bruker AXS, 2012a)'
_computing_data_collection       'APEX2 (Bruker AXS, 2012)'
_computing_data_reduction        'SAINT  (Bruker AXS, 2012a)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2012)'
_computing_publication_material  'SHELXTL (Bruker AXS, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0160
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8419
_diffrn_reflns_theta_full        69.67
_diffrn_reflns_theta_max         69.67
_diffrn_reflns_theta_min         7.09
_diffrn_source                   'INCOATEC I\mS micro-focus source'
_exptl_absorpt_coefficient_mu    13.529
_exptl_absorpt_correction_T_max  0.41
_exptl_absorpt_correction_T_min  0.28
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2012b)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.283
_refine_ls_extinction_coef       0.00235(19)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         951
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0198
_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)+(0.0291P)²+1.4473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0548
_refine_ls_wR_factor_ref         0.0551
_reflns_number_gt                937
_reflns_number_total             951
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00003j1.cif
_cod_data_source_block           jtm389_1m
_cod_database_code               7235396
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Co Co1 0.25 0.25 1.0 0.00589(15) Uani d S 1
O O1 0.01710(9) -0.15324(14) 0.87713(9) 0.0122(3) Uani d . 1
O O2 0.17886(8) -0.00512(13) 0.97568(9) 0.0093(2) Uani d . 1
O O3 0.31942(9) 0.18767(16) 0.86819(9) 0.0119(3) Uani d . 1
H H3A 0.3828 0.2381 0.877 0.014 Uiso d R 1
H H3B 0.2755 0.2174 0.7975 0.014 Uiso d R 1
N N1 0.09054(11) 0.29684(18) 0.85822(11) 0.0077(3) Uani d . 1
C C1 0.08141(12) -0.0226(2) 0.89094(12) 0.0080(3) Uani d . 1
C C2 0.04226(12) 0.1401(2) 0.80738(13) 0.0076(3) Uani d . 1
C C3 0.04797(13) 0.4521(2) 0.80244(13) 0.0097(3) Uani d . 1
H H3 0.0838 0.5634 0.8349 0.012 Uiso calc R 1
O O4 0.31784(11) 0.22553(16) 0.35309(11) 0.0150(3) Uani d . 1
H H4A 0.3208 0.2954 0.411 0.018 Uiso d R 1
H H4B 0.3124 0.1177 0.3754 0.018 Uiso d R 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O2 Co1 O2 7_557 . 180.0
O2 Co1 O3 7_557 . 91.72(4)
O2 Co1 O3 . . 88.28(4)
O2 Co1 O3 7_557 7_557 88.28(4)
O2 Co1 O3 . 7_557 91.72(4)
O3 Co1 O3 . 7_557 180.00(7)
O2 Co1 N1 7_557 . 101.44(5)
O2 Co1 N1 . . 78.56(5)
O3 Co1 N1 . . 88.27(4)
O3 Co1 N1 7_557 . 91.73(4)
O2 Co1 N1 7_557 7_557 78.56(5)
O2 Co1 N1 . 7_557 101.44(5)
O3 Co1 N1 . 7_557 91.73(4)
O3 Co1 N1 7_557 7_557 88.27(4)
N1 Co1 N1 . 7_557 180.0
C1 O2 Co1 . . 116.46(9)
Co1 O3 H3A . . 115.7
Co1 O3 H3B . . 112.6
H3A O3 H3B . . 104.6
C3 N1 C2 . . 118.80(13)
C3 N1 Co1 . . 128.74(11)
C2 N1 Co1 . . 110.98(10)
O1 C1 O2 . . 125.38(13)
O1 C1 C2 . . 119.35(13)
O2 C1 C2 . . 115.15(12)
N1 C2 C2 . 2_556 120.01(8)
N1 C2 C1 . . 113.56(13)
C2 C2 C1 2_556 . 126.20(8)
N1 C3 C3 . 2_556 120.56(9)
N1 C3 H3 . . 119.7
C3 C3 H3 2_556 . 119.7
H4A O4 H4B . . 107.6
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Co1 O2 7_557 2.0606(10)
Co1 O2 . 2.0606(10)
Co1 O3 . 2.0984(10)
Co1 O3 7_557 2.0984(10)
Co1 N1 . 2.1282(13)
Co1 N1 7_557 2.1283(13)
O1 C1 . 1.2301(18)
O2 C1 . 1.2797(18)
O3 H3A . 0.8501
O3 H3B . 0.85
N1 C3 . 1.336(2)
N1 C2 . 1.345(2)
C1 C2 . 1.523(2)
C2 C2 2_556 1.393(3)
C3 C3 2_556 1.386(3)
C3 H3 . 0.95
O4 H4A . 0.8501
O4 H4B . 0.85
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O3 H3A O1 3 0.85 1.87 2.7114(15) 173
O3 H3B O4 7_556 0.85 1.80 2.6498(16) 179
O4 H4A O2 4_556 0.85 1.99 2.8347(16) 170
O4 H4B O3 6 0.85 2.26 3.0574(17) 156
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O3 Co1 O2 C1 . . -86.16(10)
O3 Co1 O2 C1 7_557 . 93.84(10)
N1 Co1 O2 C1 . . 2.42(10)
N1 Co1 O2 C1 7_557 . -177.58(10)
O2 Co1 N1 C3 7_557 . -1.27(13)
O2 Co1 N1 C3 . . 178.73(13)
O3 Co1 N1 C3 . . -92.68(13)
O3 Co1 N1 C3 7_557 . 87.32(13)
O2 Co1 N1 C2 7_557 . 164.45(9)
O2 Co1 N1 C2 . . -15.55(9)
O3 Co1 N1 C2 . . 73.04(10)
O3 Co1 N1 C2 7_557 . -106.96(10)
Co1 O2 C1 O1 . . -165.97(12)
Co1 O2 C1 C2 . . 9.96(15)
C3 N1 C2 C2 . 2_556 6.8(2)
Co1 N1 C2 C2 . 2_556 -160.49(14)
C3 N1 C2 C1 . . -167.97(12)
Co1 N1 C2 C1 . . 24.72(14)
O1 C1 C2 N1 . . 152.21(13)
O2 C1 C2 N1 . . -23.98(17)
O1 C1 C2 C2 . 2_556 -22.2(3)
O2 C1 C2 C2 . 2_556 161.61(17)
C2 N1 C3 C3 . 2_556 3.5(2)
Co1 N1 C3 C3 . 2_556 168.22(14)
