(1,4,7,10-Tetraazacyclododecane-κ^4^<i>N</i>^1^,<i>N</i>^4^,<i>N</i>^7^,<i>N</i>^10^)(tetraoxidomolybdato-κ<i>O</i>)copper(II) monohydrate
Rohde, Dorothea; Merzweiler, Kurt; Acta Crystallographica Section E 66 (2010) m894–; doi:10.1107/S1600536810026000

data_2226807
_publ_section_title
;
 (1,4,7,10-Tetraazacyclododecane-\k^4^<i>N</i>^1^,<i>N</i>^4^,<i>N</i>^7^,<i>N</i>^10^)(tetraoxidomolybdato-\k<i>O</i>)copper(II)
 monohydrate
;
_journal_coeditor_code           BX2287
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m894
_journal_paper_doi               10.1107/S1600536810026000
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu Mo O4 (C8 H20 N4)], H2 O'
_chemical_formula_moiety         'C8 H20 Cu Mo N4 O4, H2 O'
_chemical_formula_sum            'C8 H22 Cu Mo N4 O5'
_chemical_formula_weight         413.78
_chemical_name_systematic
;
(1,4,7,10-Tetraazacyclododecane-
\k^4^<i>N</i>^1^,<i>N</i>^4^,<i>N</i>^7^,<i>N</i>^10^)(tetraoxidomolybdato-
\k<i>O</i>)copper(II) monohydrate
;
_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           SHELXL-97
_cell_angle_alpha                90.358(6)
_cell_angle_beta                 91.949(6)
_cell_angle_gamma                100.742(5)
_cell_formula_units_Z            2
_cell_length_a                   8.6985(6)
_cell_length_b                   8.9784(6)
_cell_length_c                   9.0055(6)
_cell_measurement_reflns_used    16326
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.60
_cell_measurement_theta_min      2.99
_cell_volume                     690.54(8)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2009)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2009)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method'
_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  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9700
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    2.470
_exptl_absorpt_correction_T_max  0.7366
_exptl_absorpt_correction_T_min  0.6115
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 2009)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.990
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             418
_exptl_crystal_size_max          .22
_exptl_crystal_size_mid          .21
_exptl_crystal_size_min          .13
_refine_diff_density_max         0.475
_refine_diff_density_min         -1.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3017
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0239
_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^)+(0.0403P)^2^+0.2037P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0627
_reflns_number_gt                2788
_reflns_number_total             3017
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bx2287.cif
_cod_data_source_block           I
_cod_database_code               2226807
_cod_database_fobs_code          2226807