A novel photochromic calcium-based metal-organic framework derived from a naphthalene diimide chromophore
Lei Han; Lan Qin; Lanping Xu; Yan Zhou; Junliang Sun; Xiaodong Zou; Chem.Commun. 49 (2013) 406–; doi:10.1039/c2cc37497h

data_7108735
_publ_section_title
;
 A novel photochromic calcium-based metal-organic framework derived from a
 naphthalene diimide chromophore
;
_journal_name_full               Chem.Commun.
_journal_page_first              406
_journal_paper_doi               10.1039/c2cc37497h
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C21 H19 Ca N3 O8, C3 H7 N O '
_chemical_formula_sum            'C24 H26 Ca N4 O9'
_chemical_formula_weight         554.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   28.2810(8)
_cell_length_b                   28.2810(8)
_cell_length_c                   13.5488(7)
_cell_measurement_temperature    298(2)
_cell_volume                     10836.5(7)
_computing_cell_refinement       'SMART '
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_method       '\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  0.1336
_diffrn_reflns_av_sigmaI/netI    0.1610
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            37248
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.67
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4640
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.886
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5502
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.887
_refine_ls_R_factor_all          0.1268
_refine_ls_R_factor_gt           0.0613
_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^)+(0.0648P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1529
_reflns_number_gt                2657
_reflns_number_total             5502
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc37497h.txt
_cod_data_source_block           sun3
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7108735