Influence of Metal Ion on Structural Motif in Coordination Polymers of the Pseudopeptidic Ligand Terephthaloyl-bis-beta-alaninate
Morrison, Christine N.; Powell, Annie K.; Kostakis, George E.; Crystal Growth & Design 11 (2011) 3653–; doi:10.1021/cg2007028

data_4501112
_publ_section_title
;
 Influence of Metal Ion on Structural Motif in Coordination Polymers of
 the Pseudopeptidic Ligand Terephthaloyl-bis-beta-alaninate
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3653
_journal_paper_doi               10.1021/cg2007028
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C14 H20 Mn N2 O9'
_chemical_formula_weight         415.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 102.073(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.442(2)
_cell_length_b                   10.2010(14)
_cell_length_c                   9.7027(11)
_cell_measurement_reflns_used    3206
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      22.91
_cell_measurement_theta_min      1.19
_cell_volume                     1688.2(4)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector                 'image plate ( 34 cm diameter )'
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_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  0.1049
_diffrn_reflns_av_sigmaI/netI    0.1636
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10470
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.81
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  0.9835
_exptl_absorpt_correction_T_min  0.9362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3570
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.1809
_refine_ls_R_factor_gt           0.0597
_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^)+(0.0122P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.1256
_reflns_number_gt                1371
_reflns_number_total             3570
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2007028_si_001.cif
_cod_data_source_block           10final
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4501112