Two- and Three-Dimensional Divalent Metal Isophthalate Coordination Polymers Incorporating Flexible Bispyridylmethylpiperazine Tethers: Structure Direction through Coordination Geometry Preferences, Carboxylate Binding Mode, and Ligand Conformation
Martin, David P.; Braverman, Maxwell A.; LaDuca, Robert L.; Crystal Growth & Design 7 (2007) 2609–; doi:10.1021/cg700664u

data_4504464
_publ_section_title
;
 Two- and Three-Dimensional Divalent Metal Isophthalate Coordination
 Polymers Incorporating Flexible Bispyridylmethylpiperazine Tethers:
 Structure Direction through Coordination Geometry Preferences,
 Carboxylate Binding Mode, and Ligand Conformation
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2609
_journal_paper_doi               10.1021/cg700664u
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C24 H26 N4 O5 Zn'
_chemical_formula_weight         515.86
_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                 109.946(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.982(5)
_cell_length_b                   15.038(4)
_cell_length_c                   20.859(6)
_cell_measurement_reflns_used    27734
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      1.92
_cell_volume                     4712(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27734
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    1.085
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colorless
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         5692
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0267
_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^)+(0.0272P)^2^+5.6609P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0657
_reflns_number_gt                5012
_reflns_number_total             5692
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg700664u-file006.cif
_cod_data_source_block           mono1
_cod_original_cell_volume        4713(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4504464