Design and optical investigations of a spironaphthoxazine/polyoxometalate/spiropyran triad
Ali Saad; Olivier Oms; Jerome Marrot; Anne Dolbecq; Khadija Hakouk; Houda El Bekkachi; Stephane Jobic; Philippe Deniard; Remi Dessapt; Damien Garrot; Kamel Boukheddaden; Rongji Liu; Guangjin Zhang; Bineta Keita; Pierre Mialane; Journal of Materials Chemistry C 2 (2014) 4748–4758; doi:10.1039/C4TC00378K

data_7233736
_publ_section_title
;
 Design and optical investigations of a
 spironaphthoxazine/polyoxometalate/spiropyran triad
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4748
_journal_page_last               4758
_journal_paper_doi               10.1039/C4TC00378K
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C53 H54 Mn Mo6 N6 O30'
_chemical_formula_weight         1885.60
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 104.105(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.953(2)
_cell_length_b                   23.0357(14)
_cell_length_c                   33.652(2)
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    199(2)
_cell_measurement_theta_max      19.63
_cell_measurement_theta_min      2.28
_cell_volume                     26279(3)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      199(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.1674
_diffrn_reflns_av_sigmaI/netI    0.1845
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            206961
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_T_max  0.9728
_exptl_absorpt_correction_T_min  0.8191
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.953
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             7448
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.423
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.859
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         23097
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      0.860
_refine_ls_R_factor_all          0.1764
_refine_ls_R_factor_gt           0.0857
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1327P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2228
_refine_ls_wR_factor_ref         0.2537
_reflns_number_gt                7323
_reflns_number_total             23097
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000001.cif
_cod_data_source_block           PCOD1000001
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        26278(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7233736