Crystal structure of poly[[(acetato-κO){μ3-N-[(pyridin-4-yl)methyl]pyrazine-2-carboxamidato-κ4N:N1,N2:N4]copper(II)] dihydrate]: a metal‒organic framework (MOF)
Cati, Dilovan S.; Stoeckli-Evans, Helen; Acta Crystallographica Section E Structure Reports Online 70 (2014) 23–; doi:10.1107/S1600536814011520

data_2239750
_publ_section_title
;
 Crystal structure of
 poly[[(acetato-\kO){\m3-N-[(pyridin-4-yl)methyl]pyrazine-2-carboxamidato-\k4N:N1,N2:N4]copper(II)]
 dihydrate]: a metal--organic framework (MOF)
;
_journal_coeditor_code           HB0008
_journal_issue                   7
_journal_name_full
'Acta Crystallographica Section E Structure Reports Online'
_journal_page_first              23
_journal_paper_doi               10.1107/S1600536814011520
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cu (C11 H9 N4 O) (C2 H3 O2)], 2H2 O'
_chemical_formula_moiety         'C13 H12 Cu N4 O3, 2(H2 O)'
_chemical_formula_sum            'C13 H16 Cu N4 O5'
_chemical_formula_weight         371.84
_chemical_name_systematic
;Poly[[(acetato-\k<i>O</i>){\m~3~-<i>N</i>-[(pyridin-4-yl)methyl]pyrazine-2-carboxamidato-\k^4^<i>N</i>:<i>N</i>^1^,<i>N</i>^2^:<i>N</i>^4^]copper(II)]
dihydrate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 110.040(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8256(12)
_cell_length_b                   22.331(2)
_cell_length_c                   8.9976(13)
_cell_measurement_reflns_used    2705
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.09
_cell_measurement_theta_min      2.13
_cell_volume                     1477.2(4)
_computing_cell_refinement       'CELL in <i>IPDSI</i> (Stoe & Cie, 2004)'
_computing_data_collection       'EXPOSE in <i>IPDSI</i> (Stoe & Cie, 2004)'
_computing_data_reduction
'INTEGRATE in <i>IPDSI</i> (Stoe & Cie, 2004)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2008), PLATON (Spek, 2009) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '1 circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS I'
_diffrn_measurement_method       '\f rotation'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5730
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.914
_diffrn_reflns_theta_min         2.917
_exptl_absorpt_coefficient_mu    1.511
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(<i>MULscanABS</i> in <i>PLATON</i>; Spek, 2009)'
_exptl_crystal_colour            'turquoise blue'
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.589
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 665 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons & Flack, 2004)
;
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.777
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2705
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.776
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0070P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0715
_reflns_number_gt                1778
_reflns_number_total             2705
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb0008sup1.cf
_cod_data_source_block           CuL
_cod_original_sg_symbol_Hall     '-P 2yn'
_cod_database_code               2239750
_shelx_hkl_checksum              98444
_shelx_res_checksum              29308
_shelxl_version_number           2.013