The role of metal ions and counterions in the switching behavior of a carboxylic acid functionalized spiropyran.
Natali, Manuel; Aakeröy, Christer; Desper, John; Giordani, Silvia; Dalton transactions (Cambridge, England : 2003) 39 (2010) 8269–8277; doi:10.1039/c0dt00242a

data_7026158
_publ_section_title
;
 The role of metal ions and counterions in the switching behavior of a
 carboxylic acid functionalized spiropyran.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8269
_journal_page_last               8277
_journal_paper_doi               10.1039/c0dt00242a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety
;
(C23 H23 N2 O6) Zn Cl
;
_chemical_formula_sum            'C23 H23 Cl N2 O6 Zn'
_chemical_formula_weight         524.25
_chemical_name_common
'EH-02-77-01 methoxy nitro propiony spiropyran Zn(ClO4)2'
_chemical_name_systematic
;
EH-02-77-01 methoxy nitro propiony spiropyran Zn(ClO4)2
;
_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                 94.774(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.000(10)
_cell_length_b                   7.729(9)
_cell_length_c                   37.55(4)
_cell_measurement_reflns_used    4330
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.34
_cell_measurement_theta_min      8.01
_cell_volume                     2603(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.3846
_diffrn_reflns_av_sigmaI/netI    0.2150
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            61286
_diffrn_reflns_theta_full        28.92
_diffrn_reflns_theta_max         28.92
_diffrn_reflns_theta_min         7.77
_exptl_absorpt_coefficient_mu    1.084
_exptl_absorpt_correction_T_max  0.9378
_exptl_absorpt_correction_T_min  0.8457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.306
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         6509
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.971
_refine_ls_R_factor_all          0.3601
_refine_ls_R_factor_gt           0.2237
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4372
_refine_ls_wR_factor_ref         0.4679
_reflns_number_gt                2734
_reflns_number_total             6509
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00242a.txt
_cod_data_source_block           eh0902m
_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.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7026158