Extended Structures of Transition Metal Complexes of 6,7-Dicyanodipyridoquinoxaline: π-Stacking, Weak Hydrogen Bonding, and CN···π Interactions
Stephenson, Maria D.; Hardie, Michaele J.; Crystal Growth & Design 6 (2006) 423–; doi:10.1021/cg050366t

data_4504618
_publ_section_title
;
 Extended Structures of Transition Metal Complexes of
 6,7-Dicyanodipyridoquinoxaline:&#x2009; \p-Stacking, Weak Hydrogen
 Bonding, and CN&#x00B7;&#x00B7;&#x00B7;\p Interactions
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              423
_journal_paper_doi               10.1021/cg050366t
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C48 H24 Br2 N18 Ni O3'
_chemical_formula_weight         1119.38
_chemical_name_systematic
; 
 tris(6,7-dicyanodipyridoquinoxaline)nickel(II) bromide hydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 110.71(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.006(4)
_cell_length_b                   13.969(3)
_cell_length_c                   21.922(4)
_cell_measurement_temperature    150(2)
_cell_volume                     5731(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  CCD
_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  0.2173
_diffrn_reflns_av_sigmaI/netI    0.0883
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            64835
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         3.58
_exptl_absorpt_coefficient_mu    1.786
_exptl_absorpt_correction_T_max  0.5657
_exptl_absorpt_correction_T_min  0.5139
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.36
_refine_diff_density_max         1.460
_refine_diff_density_min         -1.020
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.503
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         7441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.503
_refine_ls_R_factor_all          0.1348
_refine_ls_R_factor_gt           0.1186
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3419
_refine_ls_wR_factor_ref         0.3690
_reflns_number_gt                5916
_reflns_number_total             7441
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050366tsi20051006_114457.cif
_cod_data_source_block           c:
_cod_depositor_comments
;
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.

'_exptl_absorpt_correction_type' value 'multiscan'
changed to 'multi-scan' 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        5730(2)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4504618