#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:46:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179935 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/30/7023091.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_7023091
loop_
_publ_author_name
'Alborés, Pablo'
'Rentschler, Eva'
_publ_section_title
;
 Expanding the 2,2'-bipyrimidine bridged 1D homonuclear coordination
 polymers family: [M(II)(bpym)Cl2] (M = Fe, Co) magnetic and structural
 characterization.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9621
_journal_page_last               9627
_journal_paper_doi               10.1039/c3dt50691f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C21 H12 Cl4 Co2 N10 O'
_chemical_formula_weight         680.07
_chemical_name_systematic
;
?
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.7256(14)
_cell_length_b                   16.5129(19)
_cell_length_c                   29.182(3)
_cell_measurement_temperature    173(2)
_cell_volume                     5650.3(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0968
_diffrn_reflns_av_sigmaI/netI    0.0761
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            9531
_diffrn_reflns_theta_full        26.78
_diffrn_reflns_theta_max         26.78
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    1.587
_exptl_absorpt_correction_T_max  0.9325
_exptl_absorpt_correction_T_min  0.7764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.236
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.236
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0788
_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)+(0.0287P)²+148.6590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1678
_refine_ls_wR_factor_ref         0.1739
_reflns_number_gt                1100
_reflns_number_total             1513
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50691f.txt
_cod_data_source_block           2
_cod_original_cell_volume        5650(1)
_cod_original_sg_symbol_H-M      Fddd
_cod_database_code               7023091
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/4, -y+1/4, z'
'x, -y+1/4, -z+1/4'
'-x+1/4, y, -z+1/4'
'x, y+1/2, z+1/2'
'-x+1/4, -y+3/4, z+1/2'
'x, -y+3/4, -z+3/4'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, y, z+1/2'
'-x+3/4, -y+1/4, z+1/2'
'x+1/2, -y+1/4, -z+3/4'
'-x+3/4, y, -z+3/4'
'x+1/2, y+1/2, z'
'-x+3/4, -y+3/4, z'
'x+1/2, -y+3/4, -z+1/4'
'-x+3/4, y+1/2, -z+1/4'
'-x, -y, -z'
'x-1/4, y-1/4, -z'
'-x, y-1/4, z-1/4'
'x-1/4, -y, z-1/4'
'-x, -y+1/2, -z+1/2'
'x-1/4, y+1/4, -z+1/2'
'-x, y+1/4, z+1/4'
'x-1/4, -y+1/2, z+1/4'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-1/4, -z+1/2'
'-x+1/2, y-1/4, z+1/4'
'x+1/4, -y, z+1/4'
'-x+1/2, -y+1/2, -z'
'x+1/4, y+1/4, -z'
'-x+1/2, y+1/4, z-1/4'
'x+1/4, -y+1/2, z-1/4'
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
Co1 Co 0.6250 0.1250 0.29836(5) 0.0297(4) Uani 1 2 d S
Cl2 Cl 0.68560(17) 0.22382(12) 0.35132(7) 0.0410(5) Uani 1 1 d .
N1 N 0.7948(5) 0.0761(3) 0.29038(19) 0.0263(13) Uani 1 1 d .
N2 N 0.6052(4) 0.0352(3) 0.24352(19) 0.0281(13) Uani 1 1 d .
C5 C 0.8023(6) 0.0110(4) 0.2628(2) 0.0236(14) Uani 1 1 d .
C6 C 0.8895(6) 0.0946(5) 0.3136(2) 0.0343(17) Uani 1 1 d .
H6 H 0.8888 0.1391 0.3331 0.041 Uiso 1 1 calc R
C7 C 0.9884(6) 0.0498(5) 0.3095(2) 0.0355(18) Uani 1 1 d .
H7 H 1.0537 0.0629 0.3260 0.043 Uiso 1 1 calc R
C8 C 0.5140(6) 0.0150(5) 0.2199(3) 0.0363(18) Uani 1 1 d .
H8 H 0.4483 0.0460 0.2232 0.044 Uiso 1 1 calc R
C4S C 0.411(2) 0.3750 0.3750 0.066(10) Uani 0.50 2 d SP
O1S O 0.477(3) 0.3495(14) 0.3413(8) 0.069(9) Uani 0.25 1 d P
C2S C 0.832(4) 0.396(2) 0.3097(14) 0.100(18) Uani 0.50 1 d P
N1S N 0.7737(15) 0.4518(12) 0.2743(6) 0.073(5) Uani 0.50 1 d P
C3S C 0.913(2) 0.3397(19) 0.2932(11) 0.042(6) Uani 0.50 1 d P
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
N1 Co1 N1 167.6(3) 2_655 .
N1 Co1 N2 94.4(2) 2_655 .
N1 Co1 N2 76.5(2) . .
N1 Co1 N2 76.5(2) 2_655 2_655
N1 Co1 N2 94.4(2) . 2_655
N2 Co1 N2 86.3(3) . 2_655
N1 Co1 Cl2 95.15(16) 2_655 .
N1 Co1 Cl2 92.96(16) . .
N2 Co1 Cl2 167.95(15) . .
N2 Co1 Cl2 88.76(16) 2_655 .
N1 Co1 Cl2 92.96(16) 2_655 2_655
N1 Co1 Cl2 95.15(16) . 2_655
N2 Co1 Cl2 88.76(16) . 2_655
N2 Co1 Cl2 167.95(15) 2_655 2_655
Cl2 Co1 Cl2 98.06(11) . 2_655
C6 N1 C5 115.5(6) . .
C6 N1 Co1 128.8(5) . .
C5 N1 Co1 115.1(4) . .
C8 N2 C5 116.2(6) . 25_655
C8 N2 Co1 129.8(5) . .
C5 N2 Co1 113.6(4) 25_655 .
N2 C5 N1 126.2(6) 25_655 .
N2 C5 C5 117.5(7) 25_655 25_655
N1 C5 C5 116.2(7) . 25_655
N1 C6 C7 122.2(7) . .
C8 C7 C6 117.1(7) 25_655 .
N2 C8 C7 122.8(7) . 25_655
C4S C4S O1S 126.0(16) 14 7
C4S C4S O1S 126.0(16) 14 .
O1S C4S O1S 108(3) 7 .
C2S C3S N1S 129(9) 14_655 14_655
C2S C3S C2S 58(8) 14_655 .
N1S C3S C2S 171(4) 14_655 .
C2S C3S C3S 73(8) 14_655 14_655
N1S C3S C3S 150(2) 14_655 14_655
C2S C3S C3S 21.6(19) . 14_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 2.161(5) 2_655
Co1 N1 2.161(5) .
Co1 N2 2.194(6) .
Co1 N2 2.194(6) 2_655
Co1 Cl2 2.357(2) .
Co1 Cl2 2.357(2) 2_655
N1 C6 1.336(9) .
N1 C5 1.347(8) .
N2 C8 1.317(9) .
N2 C5 1.338(8) 25_655
C5 N2 1.338(8) 25_655
C5 C5 1.481(13) 25_655
C6 C7 1.380(10) .
C7 C8 1.370(11) 25_655
C8 C7 1.370(11) 25_655
C4S C4S 0.84(5) 14
C4S O1S 1.32(3) 7
C4S O1S 1.32(3) .
C2S C3S 1.41(4) .
N1S C3S 1.15(3) 14_655
C3S C2S 0.54(5) 14_655
C3S N1S 1.15(3) 14_655
C3S C3S 1.47(7) 14_655
