Synthesis, structural diversity and fluorescent characterisation of a series of d10 metal‒organic frameworks (MOFs): reaction conditions, secondary ligand and metal effects
Zhang, Wei Hong; Dong, Zhe; Wang, Yao Yu; Hou, Lei; Jin, Jun Cheng; Huang, Wen Huan; Shi, Qi Zhen; Dalton Transactions 40 (2011) 2509–; doi:10.1039/c0dt01206h

data_7014821
_publ_section_title
;
 Synthesis, structural diversity and fluorescent characterisation of a
 series of d10 metal--organic frameworks (MOFs): reaction conditions,
 secondary ligand and metal effects
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2509
_journal_paper_doi               10.1039/c0dt01206h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C19 H22 N O4 Zn'
_chemical_formula_sum            'C19 H22 N O4 Zn'
_chemical_formula_weight         393.75
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 113.450(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.602(5)
_cell_length_b                   14.062(3)
_cell_length_c                   11.233(2)
_cell_measurement_reflns_used    1237
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.766
_cell_measurement_theta_min      2.328
_cell_volume                     3275.3(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8099
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    1.525
_exptl_absorpt_correction_T_max  0.7816
_exptl_absorpt_correction_T_min  0.7502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         2904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                2026
_reflns_number_total             2904
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01206H.TXT
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7014821