Photoluminescent Metal-Organic Polymer Constructed from Trimetallic Clusters and Mixed Carboxylates
Wei Chen; Jia-Yu Wang; Cheng Chen; Qi Yue; Hong-Ming Yuan; Jie-Sheng Chen; Su-Ning Wang; Inorganic Chemistry 42 (2003) 944–946; doi:10.1021/ic025871j

data_4313150
_publ_section_title
;
 Photoluminescent Metal-Organic Polymer Constructed from Trimetallic
 Clusters and Mixed Carboxylates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              944
_journal_page_last               946
_journal_paper_doi               10.1021/ic025871j
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C17 H20 N2 O8 Zn1.5'
_chemical_formula_weight         478.40
_chemical_name_common
Zn3[C6H4(COO)2][C6H3(COO)3]2[NH2(CH3)2]2[NH(CH3)2]2
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 107.030(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6171(3)
_cell_length_b                   14.2456(4)
_cell_length_c                   12.6426(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2000.51(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16341
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    1.859
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         5826
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      0.932
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0439P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                3904
_reflns_number_total             5826
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025871j.cif
_cod_data_source_block           shel
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C17 H20 N2 O8 Zn1.50'
_cod_database_code               4313150