Structural Diversity Modulated by the Ratios of a Ternary Solvent Mixture: Syntheses, Structures, and Luminescent Properties of Five Zinc(II) Metal‒Organic Frameworks
Wan, Xiuyan; Jiang, Feilong; Chen, Lian; Wu, Mingyan; Zhang, Mingjian; Pan, Jie; Su, Kongzhao; Yang, Yan; Hong, Maochun; Crystal Growth & Design 15 (2015) 1481–; doi:10.1021/cg501828u

data_4512686
_publ_section_title
;
 Structural Diversity Modulated by the Ratios of a Ternary Solvent
 Mixture: Syntheses, Structures, and Luminescent Properties of Five
 Zinc(II) Metal--Organic Frameworks
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1481
_journal_paper_doi               10.1021/cg501828u
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C24 H8 O12 Zn2'
_chemical_formula_weight         619.04
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 98.240(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0872(5)
_cell_length_b                   9.0103(3)
_cell_length_c                   24.9822(8)
_cell_measurement_reflns_used    2616
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.0520
_cell_measurement_theta_min      4.2980
_cell_volume                     3361.03(19)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            12247
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.255
_diffrn_reflns_theta_min         4.304
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.189
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_platon_squeeze_details
;
;
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0437
_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^)+(0.0539P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1172
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3495
_reflns_number_total             6002
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg501828u_si_002.cif
_cod_data_source_block           complex5
_cod_depositor_comments
'Adding full bibliography for 4512682--4512686.cif.'
_cod_database_code               4512686
_shelx_estimated_absorpt_t_min   0.669
_shelx_estimated_absorpt_t_max   0.764
_shelxl_version_number           2013-4
_shelx_res_checksum              6466
_shelx_hkl_checksum              58502