Series d-f Heteronuclear Metal-Organic Frameworks: Color Tunability and Luminescent Probe with Switchable Properties.
Feng, Xun; Feng, Yuquan; Guo, Nan; Sun, Yiling; Zhang, Tian; Ma, Lufang; Wang, Liya; Inorganic chemistry 56 (2017) 1713–1721; doi:10.1021/acs.inorgchem.6b02851

data_4345043
_publ_section_title
;
 Series d-f Heteronuclear Metal-Organic Frameworks: Color Tunability and
 Luminescent Probe with Switchable Properties.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1713
_journal_page_last               1721
_journal_paper_doi               10.1021/acs.inorgchem.6b02851
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C12 H10 N4 O10 Zn, C10 H8 N2'
_chemical_formula_sum            'C22 H18 N6 O10 Zn'
_chemical_formula_weight         591.79
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-09-10
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                93.2040(9)
_cell_angle_beta                 91.7556(9)
_cell_angle_gamma                102.1990(9)
_cell_formula_units_Z            1
_cell_length_a                   5.4593(5)
_cell_length_b                   6.3761(6)
_cell_length_c                   17.7415(17)
_cell_measurement_reflns_used    4766
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.893
_cell_measurement_theta_min      3.275
_cell_volume                     602.11(10)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4793
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         3.276
_exptl_absorpt_coefficient_mu    1.091
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_description       block
_exptl_crystal_F_000             302
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.27
_exptl_transmission_factor_max   0.7571
_exptl_transmission_factor_min   0.6061
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2196
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0554
_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^)+(0.0380P)^2^+2.6402P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1478
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2132
_reflns_number_total             2196
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02851_si_006.cif
_cod_data_source_block           zn
_cod_depositor_comments
'Adding full bibliography for 4345043--4345044.cif.'
_cod_database_code               4345043
_shelx_estimated_absorpt_t_max   0.757
_shelx_estimated_absorpt_t_min   0.606
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O1W-H1WA = O1W-H1WB
 0.84 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C10(H10), C11(H11)
3.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'