Luminescent Two- and Three-Dimensional Zinc Coordination Polymers Containing Isomers of Phenylenediacetate and a Kinked Tethering Organodiimine
Braverman, Maxwell A.; LaDuca, Robert L.; Crystal Growth & Design 7 (2007) 2343–; doi:10.1021/cg070599f

data_4504437
_publ_section_title
;
 Luminescent Two- and Three-Dimensional Zinc Coordination Polymers
 Containing Isomers of Phenylenediacetate and a Kinked Tethering
 Organodiimine
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2343
_journal_paper_doi               10.1021/cg070599f
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C20 H19 N3 O5 Zn'
_chemical_formula_weight         446.75
_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                 90.648(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.392(8)
_cell_length_b                   11.996(9)
_cell_length_c                   14.882(11)
_cell_measurement_reflns_used    20889
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.43
_cell_measurement_theta_min      2.18
_cell_volume                     1855(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_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  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20889
_diffrn_reflns_theta_full        28.43
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    1.363
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.9023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             920
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .05
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4376
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0408
_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^)+(0.0405P)^2^+1.0415P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                3147
_reflns_number_total             4376
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070599f-file002.cif
_cod_data_source_block           mono
_cod_original_sg_symbol_H-M      p2(1)/n
_cod_database_code               4504437