Coordination polymers of 1,4-piperazinedipropionic acid: domination by flexibility, coordination, and/or configuration?
Li, Guoliang; Lü, Jian; Li, Xinfa; Yang, Hongxun; Xu, Bo; Cao, Rong; CrystEngComm 12 (2010) 3780–; doi:10.1039/c002264k

data_7238242
_publ_section_title
;
 Coordination polymers of 1,4-piperazinedipropionic acid: domination by
 flexibility, coordination, and/or configuration?
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3780
_journal_paper_doi               10.1039/c002264k
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C10 H22 Cu N2 O7'
_chemical_formula_weight         345.84
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 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                 98.489(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.955(8)
_cell_length_b                   7.032(5)
_cell_length_c                   10.184(8)
_cell_measurement_reflns_used    2252
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.4680
_cell_measurement_theta_min      3.5569
_cell_volume                     705.1(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'mini mercury'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5382
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.56
_diffrn_standards_number         1729
_exptl_absorpt_coefficient_mu    1.581
_exptl_absorpt_correction_T_max  0.7973
_exptl_absorpt_correction_T_min  0.6075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             362
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.027(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3016
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0135P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0672
_reflns_number_gt                2799
_reflns_number_total             3016
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c002264k.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7238242