Diaqua(1,4,8,11-tetraazacyclotetradecane-κ^4^<i>N</i>^1^,<i>N</i>^4^,<i>N</i>^8^,<i>N</i>^11^)copper(II) bis(4-methylbenzoate) monohydrate
Ahmad Tajidi, Nur Syamimi; Abdullah, Norbani; Arifin, Zainudin; Tan, Kong Wai; Ng, Seik Weng; Acta Crystallographica Section E 66 (2010) m890–; doi:10.1107/S1600536810026012

data_2226781
_publ_section_title
;
 Diaqua(1,4,8,11-tetraazacyclotetradecane-\k^4^<i>N</i>^1^,<i>N</i>^4^,<i>N</i>^8^,<i>N</i>^11^)copper(II)
 bis(4-methylbenzoate) monohydrate
;
_journal_coeditor_code           BT5288
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m890
_journal_paper_doi               10.1107/S1600536810026012
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C10 H24 N4) (H2 O)2] (C8 H7 O2)2, H2 O'
_chemical_formula_moiety         'C10 H28 Cu N4 O2 2+, 2(C8 H7 O2 -), H2 O'
_chemical_formula_sum            'C26 H44 Cu N4 O7'
_chemical_formula_weight         588.19
_chemical_name_systematic
;
Diaqua(1,4,8,11-tetraazacyclotetradecane-
\k^4^<i>N</i>^1^,<i>N</i>^4^,<i>N</i>^8^,<i>N</i>^11^)copper(II)
bis(4-methylbenzoate) monohydrate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 121.8800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.925(3)
_cell_length_b                   7.1779(6)
_cell_length_c                   28.750(3)
_cell_measurement_reflns_used    3327
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.4
_cell_volume                     5594.4(9)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       '\w scans'
_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  0.0733
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            26024
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_T_max  0.9596
_exptl_absorpt_correction_T_min  0.7886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.532
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         6434
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0467P)^2^+3.0196P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                4523
_reflns_number_total             6434
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5288.cif
_cod_data_source_block           I
_cod_original_cell_volume        5594.4(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2226781
_cod_database_fobs_code          2226781