Two two-dimensional hydrogen-bonded coordination networks: bis(3-carboxybenzoato-κ<i>O</i>)bis(4-methyl-1<i>H</i>-imidazole-κ<i>N</i>^3^)copper(II) and bis(3-methylbenzoato-κ<i>N</i>)bis(4-methyl-1<i>H</i>-imidazole-κ<i>N</i>^3^)copper(II) monohydrate
Wang, Ziliang; Wei, Linheng; Acta Crystallographica Section C 65 (2009) m481–m484; doi:10.1107/S0108270109048203

data_2017443
_publ_section_title
;Two two-dimensional hydrogen-bonded coordination networks:
 bis(3-carboxybenzoato-\k<i>O</i>)bis(4-methyl-1<i>H</i>-imidazole-\k<i>N</i>^3^)copper(II)
 and
 bis(3-methylbenzoato-\k<i>N</i>)bis(4-methyl-1<i>H</i>-imidazole-\k<i>N</i>^3^)copper(II)
 monohydrate
;
_journal_coeditor_code           KU3016
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m481
_journal_page_last               m484
_journal_paper_doi               10.1107/S0108270109048203
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C8 H7 O2)2 (C4 H6 N2)2] , H2 O'
_chemical_formula_moiety         'C24 H26 Cu N4 O4, H2 O'
_chemical_formula_sum            'C24 H28 Cu N4 O5'
_chemical_formula_weight         516.04
_chemical_name_systematic
;
bis(3-methylbenzoato-\k<i>N</i>)bis(4-methyl-1<i>H</i>-imidazole-
\k<i>N</i>^3^)copper(II) monohydrate
;
_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           SHELXL97
_cell_angle_alpha                90.0000
_cell_angle_beta                 113.288(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   14.3860(2)
_cell_length_b                   15.2620(4)
_cell_length_c                   24.6922(5)
_cell_measurement_reflns_used    3676
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      22.04
_cell_measurement_theta_min      2.28
_cell_volume                     4979.71(19)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics
;
PLATON (Spek, 2003) and TOPOS (Blatov <i>et al.</i>,  2000)
;
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '0.3\% wide \w exposures'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0587
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            27494
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_T_max  0.8377
_exptl_absorpt_correction_T_min  0.7831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         9780
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0460P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                5859
_reflns_number_total             9780
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ku3016.cif
_cod_data_source_block           II
_cod_original_cell_volume        4979.71(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2017443
_cod_database_fobs_code          2017443