Topological diversity in zinc coordination polymers with 5-substituted isophthalate and bis(4-pyridylmethyl)piperazine ligands
Pochodylo, Amy L.; LaDuca, Robert L.; CrystEngComm 13 (2011) 2249–; doi:10.1039/c0ce00715c

data_7205738
_publ_section_title
;
 Topological diversity in zinc coordination polymers with 5-substituted
 isophthalate and bis(4-pyridylmethyl)piperazine ligands
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2249
_journal_paper_doi               10.1039/c0ce00715c
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C20 H22 N2 O4 Zn'
_chemical_formula_weight         419.79
_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
_audit_update_record
;
2009-12-10 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.955(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.561(5)
_cell_length_b                   11.515(5)
_cell_length_c                   14.717(6)
_cell_measurement_reflns_used    4404
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.15
_cell_volume                     1951.9(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_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  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13544
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    1.286
_exptl_absorpt_correction_T_max  0.807
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.697
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4404
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0487
_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^)+(0.0496P)^2^+0.8732P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1317
_reflns_number_gt                3562
_reflns_number_total             4404
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00715c.txt
_cod_data_source_block           zntbuip4bpmp34_0m
_cod_original_cell_volume        1951.8(13)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7205738