#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/37/7203778.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_7203778
loop_
_publ_author_name
'Balamurugan, V.'
'Mukherjee, Rabindranath'
_publ_section_title
;
 Homochiral 1D-helical metal--organic frameworks from achiral
 components. Formation of chiral channel via C--H⋯Cl interaction
;
_journal_issue                   54
_journal_name_full               CrystEngComm
_journal_page_first              337
_journal_paper_doi               10.1039/b503583j
_journal_volume                  7
_journal_year                    2005
_chemical_formula_moiety         'C14 H14 N4 Cl2 Co'
_chemical_formula_sum            'C14 H14 Cl2 Co N4'
_chemical_formula_weight         368.12
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 97.15(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.701(3)
_cell_length_b                   10.977(2)
_cell_length_c                   8.943(5)
_cell_measurement_temperature    100(2)
_cell_volume                     750.1(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX'
_computing_data_reduction        'Bruker SAINT PLUS'
_computing_molecular_graphics    'Diamond 2.1c'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97(Altomare, et. al. 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5033
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    1.497
_exptl_absorpt_correction_T_max  0.8647
_exptl_absorpt_correction_T_min  0.7539
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             374
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         1936
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0286
_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)+(0.0485P)²+0.1701P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0716
_reflns_number_gt                1884
_reflns_number_total             1936
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b503583j.txt
_cod_data_source_block           '[(L6)CoCl2]n_(1)'
_cod_original_sg_symbol_H-M      P2(1)
_cod_original_formula_sum        'C14 H14 N4 Cl2 Co'
_cod_database_code               7203778
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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
Co Co 0.19007(5) 0.31598(6) 0.79801(4) 0.01511(11) Uani 1 1 d . . .
Cl1 Cl 0.39021(10) 0.33786(8) 0.63708(8) 0.02232(18) Uani 1 1 d . . .
Cl2 Cl 0.08577(10) 0.49419(8) 0.87093(8) 0.02113(17) Uani 1 1 d . . .
N1 N 0.2969(3) 0.2375(2) 0.9932(3) 0.0161(5) Uani 1 1 d . . .
N2 N 0.4224(3) 0.1513(3) 1.0224(3) 0.0157(5) Uani 1 1 d . . .
N3 N -0.1380(4) 0.2476(3) 0.5942(3) 0.0181(5) Uani 1 1 d . . .
N4 N -0.0169(3) 0.2150(2) 0.7117(3) 0.0164(5) Uani 1 1 d . . .
C1 C 0.2582(4) 0.2747(3) 1.1280(3) 0.0191(6) Uani 1 1 d D . .
H1 H 0.1640 0.3446 1.1448 0.023 Uiso 1 1 calc RD . .
C2 C 0.3571(4) 0.2100(3) 1.2441(4) 0.0205(6) Uani 1 1 d D . .
H2 H 0.3531 0.2187 1.3639 0.025 Uiso 1 1 calc RD . .
C3 C 0.4603(4) 0.1330(3) 1.1715(3) 0.0197(6) Uani 1 1 d D . .
H3 H 0.5550 0.0690 1.2250 0.024 Uiso 1 1 calc RD . .
C4 C 0.4924(4) 0.0860(3) 0.9012(3) 0.0170(6) Uani 1 1 d D . .
H4A H 0.5085 0.1486 0.8108 0.020 Uiso 1 1 calc RD . .
H4B H 0.6195 0.0495 0.9425 0.020 Uiso 1 1 calc RD . .
C5 C 0.3722(4) -0.0169(3) 0.8413(3) 0.0158(6) Uani 1 1 d . . .
C6 C 0.3089(4) -0.0992(3) 0.9394(3) 0.0188(6) Uani 1 1 d D . .
H6 H 0.3477 -0.0908 1.0592 0.023 Uiso 1 1 calc RD . .
C7 C 0.1960(4) -0.1922(3) 0.8846(3) 0.0198(6) Uani 1 1 d D . .
H7 H 0.1484 -0.2563 0.9616 0.024 Uiso 1 1 calc RD . .
C8 C 0.1446(4) -0.2027(3) 0.7305(4) 0.0197(6) Uani 1 1 d D . .
H8 H 0.0544 -0.2737 0.6884 0.024 Uiso 1 1 calc RD . .
C9 C 0.2088(4) -0.1221(3) 0.6299(3) 0.0181(6) Uani 1 1 d . . .
C10 C 0.3235(4) -0.0297(3) 0.6858(3) 0.0155(6) Uani 1 1 d D . .
H10 H 0.3751 0.0324 0.6087 0.019 Uiso 1 1 calc RD . .
C11 C -0.1453(4) 0.3727(3) 0.5372(4) 0.0200(6) Uani 1 1 d D . .
H11A H -0.0166 0.4129 0.5577 0.024 Uiso 1 1 calc RD . .
H11B H -0.2322 0.4255 0.5976 0.024 Uiso 1 1 calc RD . .
C12 C -0.2488(4) 0.1552(3) 0.5559(4) 0.0212(6) Uani 1 1 d D . .
H12 H -0.3574 0.1567 0.4671 0.025 Uiso 1 1 calc RD . .
C13 C -0.2000(4) 0.0583(3) 0.6495(4) 0.0192(6) Uani 1 1 d D . .
H13 H -0.2600 -0.0306 0.6486 0.023 Uiso 1 1 calc RD . .
C14 C -0.0554(4) 0.1004(3) 0.7459(3) 0.0175(6) Uani 1 1 d D . .
H14 H 0.0153 0.0476 0.8355 0.021 Uiso 1 1 calc RD . .
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'
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
_geom_angle_publ_flag
N1 Co N4 108.25(12) . . ?
N1 Co Cl1 111.06(9) . . ?
N1 Co Cl2 104.00(8) . . ?
N4 Co Cl1 112.72(9) . . ?
N4 Co Cl2 107.25(9) . . ?
Cl1 Co Cl2 113.07(5) . . ?
N2 N1 Co 131.8(2) . . ?
C1 N1 Co 122.2(2) . . ?
C1 N1 N2 105.8(2) . . ?
C3 N2 N1 110.9(3) . . ?
C3 N2 C4 127.5(3) . . ?
N1 N2 C4 121.4(2) . . ?
C12 N3 N4 110.5(3) . . ?
C12 N3 C11 128.6(3) . . ?
N4 N3 C11 120.5(3) . . ?
C14 N4 N3 105.8(2) . . ?
C14 N4 Co 128.2(2) . . ?
N3 N4 Co 125.7(2) . . ?
N1 C1 C2 110.5(3) . . ?
C3 C2 C1 104.8(3) . . ?
N2 C3 C2 108.0(3) . . ?
N2 C4 C5 111.3(2) . . ?
C6 C5 C10 119.3(3) . . ?
C6 C5 C4 120.6(3) . . ?
C10 C5 C4 120.1(3) . . ?
C5 C6 C7 120.6(3) . . ?
C6 C7 C8 119.9(3) . . ?
C7 C8 C9 120.4(3) . . ?
C8 C9 C10 119.3(3) . . ?
C8 C9 C11 121.0(3) . 2_546 ?
C10 C9 C11 119.5(3) . 2_546 ?
C9 C10 C5 120.5(3) . . ?
N3 C11 C9 111.9(2) . 2_556 ?
N3 C12 C13 108.2(3) . . ?
C12 C13 C14 104.8(3) . . ?
N4 C14 C13 110.6(3) . . ?
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 N1 2.027(3) . ?
Co N4 2.014(3) . ?
Co Cl1 2.2487(12) . ?
Co Cl2 2.2422(13) . ?
N1 N2 1.354(4) . ?
N1 C1 1.341(4) . ?
N2 C3 1.345(4) . ?
N2 C4 1.457(4) . ?
N3 N4 1.364(3) . ?
N3 C11 1.463(4) . ?
N3 C12 1.342(4) . ?
N4 C14 1.337(4) . ?
C1 C2 1.401(4) . ?
C2 C3 1.377(5) . ?
C4 C5 1.515(4) . ?
C5 C6 1.389(4) . ?
C5 C10 1.402(4) . ?
C6 C7 1.390(5) . ?
C7 C8 1.391(4) . ?
C8 C9 1.395(5) . ?
C9 C10 1.396(4) . ?
C9 C11 1.515(4) 2_546 ?
C11 C9 1.515(4) 2_556 ?
C12 C13 1.377(5) . ?
C13 C14 1.399(4) . ?
