Auxiliary ligand-controlled photochromism and decolourization of two bipyridinium-based metal‒organic hybrid materials with various water clusters
Fu, Kai; Ren, Cai-Xia; Chen, Cheng; Cai, Li-Xuan; Tan, Bin; Zhang, Jie; CrystEngComm 16 (2014) 5134–; doi:10.1039/c4ce00295d

data_7215766
_publ_section_title
;
 Auxiliary ligand-controlled photochromism and decolourization of two
 bipyridinium-based metal--organic hybrid materials with various water
 clusters
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              5134
_journal_paper_doi               10.1039/c4ce00295d
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C30 H40 Br2 Cd N4 O12'
_chemical_formula_sum            'C30 H40 Br2 Cd N4 O12'
_chemical_formula_weight         920.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                94.185(6)
_cell_angle_beta                 102.200(6)
_cell_angle_gamma                94.855(5)
_cell_formula_units_Z            2
_cell_length_a                   8.4362(5)
_cell_length_b                   10.7119(7)
_cell_length_c                   19.9504(17)
_cell_measurement_reflns_used    4217
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.1330
_cell_measurement_theta_min      3.4870
_cell_volume                     1748.2(2)
_computing_cell_refinement
'CrysAlisPro, Oxford Diffraction Ltd.,Version 1.171.36.20'
_computing_data_collection
'CrysAlisPro, Oxford Diffraction Ltd.,Version 1.171.36.20'
_computing_data_reduction
'CrysAlisPro, Oxford Diffraction Ltd.,Version 1.171.36.20'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12350
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        <1.0
_exptl_absorpt_coefficient_mu    2.977
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.52687
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pale-yellow-brown
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.868
_refine_diff_density_min         -2.687
_refine_diff_density_rms         0.197
_refine_ls_extinction_coef       0.0036(6)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         7496
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0745P)^2^+10.4212P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1614
_reflns_number_gt                6205
_reflns_number_total             7496
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00295d1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7215766--7215767.cif.
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7215766