A bis(amine‒carboxylate) copper(II) coordination compound forms a two-dimensional metal‒organic framework when crystallized from water and methanol
Munro, Orde Q.; Akerman, Matthew P.; Gillham, Kate; Acta Crystallographica Section C 65 (2009) m343–m346; doi:10.1107/S010827010903128X

data_2017283
_publ_section_title
;
 A bis(amine--carboxylate) copper(II) coordination compound forms a
 two-dimensional metal--organic framework when crystallized from water
 and methanol
;
_journal_coeditor_code           FG3106
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m343
_journal_page_last               m346
_journal_paper_doi               10.1107/S010827010903128X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C8 H13 N3 O6)] , 0.45C H4 O , 0.55H2 O'
_chemical_formula_moiety         'C8 H13 Cu N3 O6 , 0.45C H4 O , 0.55H2 O'
_chemical_formula_sum            'C8.45 H15.9 Cu N3 O7'
_chemical_formula_weight         335.08
_chemical_name_systematic
;
<i>catena</i>-poly[{\m~3~-2,2'-[(2-methyl-2-nitropropane-1,3-
diyl)diimino]diacetato}copper(II)--methanol--water (1/0.45/0.55)
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.726(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0407(16)
_cell_length_b                   8.0578(15)
_cell_length_c                   13.383(2)
_cell_measurement_reflns_used    4693
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.4712
_cell_measurement_theta_min      3.8458
_cell_volume                     1266.9(4)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and WinGX (Farrugia, 1999)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.4190
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Oxford Xcalibur2'
_diffrn_measurement_method       \w
_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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13298
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.69
_diffrn_reflns_theta_min         3.85
_exptl_absorpt_coefficient_mu    1.760
_exptl_absorpt_correction_T_max  0.5112
_exptl_absorpt_correction_T_min  0.3866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[CrysAlis RED (Oxford Diffraction, 2006); empirical absorption
correction using
spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm]
;
_exptl_crystal_colour            blue-purple
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0272
_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^)+(0.0483P)^2^+0.234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                2401
_reflns_number_total             2974
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3106.cif
_cod_data_source_block           II
_cod_original_cell_volume        1266.9(3)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               2017283
_cod_database_fobs_code          2017283