Photochromic Metal Complexes of N-Methyl-4,4'-Bipyridinium: Mechanism and Influence of Halogen Atoms
Xiang-Ying Lv; Ming-Sheng Wang; Chen Yang; Guan-E Wang; Shuai-Hua Wang; Rong-Guang Lin; Guo-Cong Guo; Inorganic Chemistry 51 (2012) 4015–4019; doi:10.1021/ic2020868

data_4328737
_publ_section_title
;
 Photochromic Metal Complexes of N-Methyl-4,4'-Bipyridinium: Mechanism and
 Influence of Halogen Atoms
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4015
_journal_page_last               4019
_journal_paper_doi               10.1021/ic2020868
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C11 H11 Br3 N2 Zn'
_chemical_formula_sum            'C11 H11 Br3 N2 Zn'
_chemical_formula_weight         476.32
_chemical_name_systematic
; 
 ? 
;
_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                 109.363(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.612(4)
_cell_length_b                   22.647(8)
_cell_length_c                   12.760(5)
_cell_measurement_reflns_used    6208
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      3.1846
_cell_volume                     2893.2(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0846
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21515
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    9.963
_exptl_crystal_density_diffrn    2.187
_exptl_crystal_F_000             1808
_refine_diff_density_max         2.238
_refine_diff_density_min         -2.230
_refine_diff_density_rms         0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5329
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0641
_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^)+(0.1160P)^2^+0.9373P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1860
_refine_ls_wR_factor_ref         0.2111
_reflns_number_gt                3563
_reflns_number_total             5329
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2020868_si_002.cif
_cod_data_source_block           14
_cod_original_cell_volume        2893.3(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4328737