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_2017442
_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 H5 O4)2 (C4 H6 N2)2]'
_chemical_formula_moiety         'C24 H22 Cu N4 O8'
_chemical_formula_sum            'C24 H22 Cu N4 O8'
_chemical_formula_weight         558.01
_chemical_name_systematic
;
bis(3-carboxybenzoato-\k<i>O</i>)bis(4-methyl-1<i>H</i>-imidazole-
\k<i>N</i>^3^)copper(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                96.4870(10)
_cell_angle_beta                 98.756(2)
_cell_angle_gamma                107.6200(10)
_cell_formula_units_Z            1
_cell_length_a                   7.3188(6)
_cell_length_b                   8.5847(7)
_cell_length_c                   10.1033(8)
_cell_measurement_reflns_used    2266
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.53
_cell_volume                     589.37(8)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0105
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3304
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_T_max  0.8663
_exptl_absorpt_correction_T_min  0.8051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             287
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2290
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0280
_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^)+(0.0266P)^2^+0.4865P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0690
_reflns_number_gt                2155
_reflns_number_total             2290
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ku3016.cif
_cod_data_source_block           I
_cod_database_code               2017442
_cod_database_fobs_code          2017442