Photochromic metal‒organic frameworks for inkless and erasable printing
Garai, Bikash; Mallick, Arijit; Banerjee, Rahul; Chem. Sci. 7 (2016) 2195–; doi:10.1039/C5SC04450B

data_1540715
_publ_section_title
;
 Photochromic metal--organic frameworks for inkless and erasable printing
;
_journal_issue                   3
_journal_name_full               'Chem. Sci.'
_journal_page_first              2195
_journal_paper_doi               10.1039/C5SC04450B
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         ' 2(C22 H19 N2 O9 Sr), 3(H2 O), 2(O)'
_chemical_formula_sum            'C44 H44 N4 O23 Sr2'
_chemical_formula_weight         1172.07
_chemical_name_systematic        Sr-NDI
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a'
_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
_audit_update_record
;
2015-07-13 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.4784(7)
_cell_length_b                   28.4784(7)
_cell_length_c                   13.6334(4)
_cell_measurement_reflns_used    3359
_cell_measurement_temperature    200.01(10)
_cell_measurement_theta_max      26.2990
_cell_measurement_theta_min      3.1400
_cell_volume                     11057.0(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1640
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9956
_diffrn_measured_fraction_theta_max 0.8576
_diffrn_measurement_details
;
  1 omega   44.00   71.00   1.0000  105.2750
omega____ theta____ kappa____ phi______ frames
    -       19.9032 -131.0000   -4.0000 27

  2 omega   -2.00   85.00   1.0000  105.2750
omega____ theta____ kappa____ phi______ frames
    -       19.9032   57.0000  150.0000 87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0213206000
_diffrn_orient_matrix_UB_12      -0.0126626000
_diffrn_orient_matrix_UB_13      0.0049908000
_diffrn_orient_matrix_UB_21      0.0128776000
_diffrn_orient_matrix_UB_22      0.0211571000
_diffrn_orient_matrix_UB_23      -0.0055092000
_diffrn_orient_matrix_UB_31      -0.0006902000
_diffrn_orient_matrix_UB_32      0.0034881000
_diffrn_orient_matrix_UB_33      0.0514790000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0817
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11940
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.08
_diffrn_reflns_theta_min         3.16
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.008
_exptl_absorpt_correction_T_max  0.671
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4768
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.081
_refine_diff_density_min         -1.820
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         6341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.1810
_refine_ls_R_factor_gt           0.1393
_refine_ls_shift/su_max          3.079
_refine_ls_shift/su_mean         0.044
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1526P)^2^+763.1240P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3624
_refine_ls_wR_factor_ref         0.3919
_reflns_number_gt                4312
_reflns_number_total             6341
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc04450b2.cif
_cod_data_source_block           "'Sr-NDI'"
_cod_depositor_comments          'Adding full bibliography for 1540715.cif.'
_cod_original_cell_volume        11056.9(5)
_cod_database_code               1540715
_chemical_oxdiff_formula         'C44 H44 N4 O23 Sr2'
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  H9 of C9, H26 of C26, H8 of C8, H11 of C11, H15 of C15, H13 of C13
 At 1.5 times of:
  {H1A,H1B,H1C} of C1, {H24A,H24B,H24C} of C24, {H1DA,H1DB,H1DC} of C1D,
  {H18A,H18B,H18C} of C18, {H1AA,H1AB,H1AC} of C1A, {H2A,H2B} of O2, {H3A,H3B}
  of O3, {H1BA,H1BB,H1BC} of C1B
2. Others
 Fixed Sof: N5(0.5) C17(0.5) C18(0.5) H18A(0.5) H18B(0.5) H18C(0.5) C1A(0.5)
 H1AA(0.5) H1AB(0.5) H1AC(0.5) H3A(0.5) H3B(0.5) N6(0.5) C1B(0.5) H1BA(0.5)
 H1BB(0.5) H1BC(0.5) C1C(0.5) C1D(0.5) H1DA(0.5) H1DB(0.5) H1DC(0.5)
3.a Free rotating group:
 O2(H2A,H2B), O3(H3A,H3B)
3.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C15(H15), C11(H11), C8(H8), C26(H26), C9(H9)
3.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C1(H1A,H1B,H1C), C18(H18A,H18B,H18C), C1A(H1AA,H1AB,
 H1AC), C1B(H1BA,H1BB,H1BC), C1D(H1DA,H1DB,H1DC)
;