Refinement of the crystal structure of catena-[(1,10-phenanthroline- N,N')-(μ^3^-molybdato(VI))copper(II)] monohydrate, Cu(C~2~H~10~N~2~) (MoO~4~) · H~2~O
Peng, Z.-S.; Jiang, W.-J.; Deng, Q.; Long, Y.-F.; Cai, T.-J.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 335–336; doi:

data_8102003
_publ_section_title
;
Refinement of the crystal structure of catena-[(1,10-phenanthroline-
N,N')-(\m^3^-molybdato(VI))copper(II)] monohydrate, Cu(C~2~H~10~N~2~)
(MoO~4~) &#x00B7; H~2~O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              335
_journal_page_last               336
_journal_volume                  221
_journal_year                    2006
_chemical_formula_moiety         'C12 H8 Cu Mo N2 O4, H2 O'
_chemical_formula_structural     'Cu(C~12~H~10~N~2~)(MoO~4~) &#x00B7; H~2~O'
_chemical_formula_sum            'C12 H10 Cu Mo N2 O5'
_chemical_formula_weight         421.70
_chemical_name_systematic
; 
catena-[(1,10-phenanthroline)(\m~3~-molybdato(VI))copper(II)] monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 103.271(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.147(3)
_cell_length_b                   5.8897(11)
_cell_length_c                   16.221(3)
_cell_measurement_reflns_used    3500
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     1315.5(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.87
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD II'
_diffrn_measurement_method       omega
_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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11008
_diffrn_reflns_theta_full        28.49
_diffrn_reflns_theta_max         28.49
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_count none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.592
_exptl_absorpt_correction_T_max  0.595
_exptl_absorpt_correction_T_min  0.469
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.0008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0285P)^2^+0.8410P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0606
_reflns_number_gt                2860
_reflns_number_total             3304
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1817.cff
_cod_data_source_block           '[Cu(MoO4)(C12H10N2)]H2O'
_cod_original_sg_symbol_H-M      P12(1)/n1
_cod_original_formula_sum        'C12 H10 Cu1 Mo1 N2 O5'
_cod_database_code               8102003