Reversible color changes of metal(II)-N(1),N(3)-di(pyridin-4-yl)isophthalamide complexes via desolvation and solvation.
Gong, Yun; Zhou, Yuchao; Li, Jinghua; Cao, Rong; Qin, Jianbo; Li, Jian; Dalton transactions (Cambridge, England : 2003) 39 (2010) 9923–9928; doi:10.1039/c0dt00326c

data_7026281
_publ_section_title
;
 Reversible color changes of
 metal(II)-N(1),N(3)-di(pyridin-4-yl)isophthalamide complexes via
 desolvation and solvation.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9923
_journal_page_last               9928
_journal_paper_doi               10.1039/c0dt00326c
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C55 H36 Cd2 N9 O13.2'
_chemical_formula_weight         1258.93
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 109.463(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.151(3)
_cell_length_b                   9.9652(5)
_cell_length_c                   19.3515(16)
_cell_measurement_reflns_used    5166
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      2.1654
_cell_volume                     5482.1(8)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens CCD area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16888
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2522
_exptl_crystal_size_max          0.1300
_exptl_crystal_size_mid          0.0600
_exptl_crystal_size_min          0.0400
_refine_diff_density_max         0.836
_refine_diff_density_min         -1.367
_refine_diff_density_rms         0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         4813
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.229
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          3.808
_refine_ls_shift/su_mean         0.056
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0828P)^2^+10.5470P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1676
_reflns_number_gt                4066
_reflns_number_total             4813
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00326c.txt
_cod_data_source_block           090912
_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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        5482.1(7)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C55 H36 Cd2 N9 O13.20'
_cod_database_code               7026281