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_4504560
_publ_section_title
;
 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
;
_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 H12 Cl3 Co N4'
_chemical_formula_weight         353.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.10(3)
_cell_angle_beta                 86.28(3)
_cell_angle_gamma                64.01(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0925(16)
_cell_length_b                   9.1700(18)
_cell_length_c                   10.819(2)
_cell_measurement_reflns_used    6508
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.89
_cell_volume                     720.1(3)
_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 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  '\w Oscillation'
_diffrn_radiation_monochromator  'Rigaku Raxis Rapid IP'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6508
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.734
_exptl_absorpt_correction_T_max  0.8375
_exptl_absorpt_correction_T_min  0.5246
_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       platelet
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         3219
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0964P)^2^+0.3324P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1436
_reflns_number_gt                2677
_reflns_number_total             3219
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050302isi20050629_074857.cif
_cod_data_source_block           phase_B
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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 
;
_cod_original_cell_volume        720.1(2)
_cod_database_code               4504560