Methylviologen-templated layered bimetal phosphate: a multifunctional X-ray-induced photochromic material
Wu, Junbiao; Tao, Chunyao; Li, Yi; Yan, Yan; Li, Jiyang; Yu, Jihong; Chem. Sci. 5 (2014) 4237–; doi:10.1039/C4SC01396D

data_1517220
_publ_section_title
;
 Methylviologen-templated layered bimetal phosphate: a multifunctional
 X-ray-induced photochromic material
;
_journal_issue                   11
_journal_name_full               'Chem. Sci.'
_journal_page_first              4237
_journal_paper_doi               10.1039/C4SC01396D
_journal_volume                  5
_journal_year                    2014
_chemical_formula_sum            'C6 H12 Mn0.5 N O14 P3 Zn3'
_chemical_formula_weight         638.66
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                107.922(2)
_cell_angle_beta                 91.314(2)
_cell_angle_gamma                92.350(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4416(9)
_cell_length_b                   9.5014(9)
_cell_length_c                   9.8153(9)
_cell_measurement_temperature    296(2)
_cell_volume                     836.50(14)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5367
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.160
_exptl_absorpt_coefficient_mu    4.990
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.536
_exptl_crystal_F_000             629
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_refine_diff_density_max         1.189
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3406
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0595P)^2^+2.8937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1207
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2749
_reflns_number_total             3406
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4sc01396d2.cif
_cod_data_source_block           JU99
_cod_depositor_comments          'Adding full bibliography for 1517220.cif.'
_cod_original_formula_sum        'C6 H12 Mn0.50 N O14 P3 Zn3'
_cod_database_code               1517220
_shelx_estimated_absorpt_t_min   0.368
_shelx_estimated_absorpt_t_max   0.406
_shelxl_version_number           2013-4
_shelx_res_checksum              63775