Peculiar structural findings in coordination chemistry of malonamide–N,N′-diacetic acid
Konidaris, Konstantis F.; Powell, Annie K.; Kostakis, George E.; CrystEngComm 13 (2011) 5872–; doi:10.1039/c1ce05576c

data_7206559
_publ_section_title
;
 Peculiar structural findings in coordination chemistry of
 malonamide--N,N&#x2032;-diacetic acid
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              5872
_journal_paper_doi               10.1039/c1ce05576c
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C7 H10 N2 O6'
_chemical_formula_weight         218.17
_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
_audit_update_record
;
2011-02-16 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 116.922(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.463(2)
_cell_length_b                   4.8155(7)
_cell_length_c                   14.291(2)
_cell_measurement_reflns_used    1235
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.54
_cell_measurement_theta_min      3.19
_cell_volume                     887.5(2)
_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 0.990
_diffrn_measured_fraction_theta_max 0.991
_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  0.0599
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2427
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.72
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_T_max  0.9928
_exptl_absorpt_correction_T_min  0.9885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         931
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0438P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0989
_reflns_number_gt                533
_reflns_number_total             931
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05576c.txt
_cod_data_source_block           kfk-224a
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7206559