Polymorphism in an Ionic Pair 2-Aminopyridyl-CoIIComplex: Role of N−H···Cl Hydrogen Bonds and π···π Interactions in Tuning the Columnar Packing
Zhang, Guoqi; Yang, Guoqiang; Wu, Nianzu; Ma, Jin Shi; Crystal Growth & Design 6 (2006) 229–; doi:10.1021/cg050302i

data_4504559
_publ_section_title
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 Polymorphism in an Ionic Pair 2-Aminopyridyl-CoIIComplex:&#x2009; Role of
 N&#x2212;H&#x00B7;&#x00B7;&#x00B7;Cl Hydrogen Bonds and
 \p&#x00B7;&#x00B7;&#x00B7;\p Interactions in Tuning the Columnar Packing
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_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              229
_journal_paper_doi               10.1021/cg050302i
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C10 H13 Cl3 Co N4'
_chemical_formula_weight         354.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 106.236(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2160(9)
_cell_length_b                   8.1166(8)
_cell_length_c                   14.0262(9)
_cell_measurement_reflns_used    6576
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.98
_cell_volume                     1444.6(2)
_computing_cell_refinement       'Rapid Auto(Rigaku 2001)'
_computing_data_collection       'Rapid Auto(Rigaku 2001)'
_computing_data_reduction        'Rapid Auto(Rigaku 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-axis Rapid IP'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotatong Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6576
_diffrn_reflns_theta_full        27.39
_diffrn_reflns_theta_max         27.39
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    1.729
_exptl_absorpt_correction_T_max  0.5702
_exptl_absorpt_correction_T_min  0.3690
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   abscor
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.66(4)
_refine_ls_extinction_coef       0.0094(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         1631
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0298
_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/[\s^2^(Fo^2^)+(0.0110P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0474
_refine_ls_wR_factor_ref         0.0484
_reflns_number_gt                1394
_reflns_number_total             1631
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050302isi20050629_074857.cif
_cod_data_source_block           phase_A
_cod_depositor_comments
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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_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_sg_symbol_H-M      Cc
_cod_database_code               4504559