Aqua[<i>N</i>'-(3-ethoxy-2-oxidobenzyl-κ<i>O</i>)furan-1-carbohydrazidato-κ^2^<i>N</i>',<i>O</i>]dioxidomolybdenum(VI)‒4,4'-bipyridine (2/1)
Ngan, Ngui Khiong; Wong, Richard Chee Seng; Lo, Kong Mun; Ng, Seik Weng; Acta Crystallographica Section E 67 (2011) m748–; doi:10.1107/S1600536811017260

data_2230391
_publ_section_title
;
 Aqua[<i>N</i>'-(3-ethoxy-2-oxidobenzyl-\k<i>O</i>)furan-1-carbohydrazidato-\k^2^<i>N</i>',<i>O</i>]dioxidomolybdenum(VI)--4,4'-bipyridine
 (2/1)
;
_journal_coeditor_code           JH2290
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m748
_journal_paper_doi               10.1107/S1600536811017260
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Mo (C14 H12 N2 O4) O2 (H2 O)], 0.5C10 H8 N2'
_chemical_formula_moiety         'C14 H14 Mo N2 O7, 0.5C10 H8 N2'
_chemical_formula_sum            'C19 H18 Mo N3 O7'
_chemical_formula_weight         496.30
_chemical_name_systematic
;
Aqua[<i>N</i>'-(3-ethoxy-2-oxidobenzyl-\k<i>O</i>)furan-1-carbohydrazidato-
\k^2^<i>N</i>',<i>O</i>]dioxidomolybdenum(VI)--4,4'-bipyridine (2/1)
;
_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                78.7841(5)
_cell_angle_beta                 78.4605(5)
_cell_angle_gamma                69.5728(5)
_cell_formula_units_Z            2
_cell_length_a                   7.92370(10)
_cell_length_b                   10.18690(10)
_cell_length_c                   13.3215(2)
_cell_measurement_reflns_used    8273
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.49
_cell_volume                     978.15(2)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \w
_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  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9175
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             502
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.722
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         4445
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0474P)^2^+1.0897P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0756
_reflns_number_gt                4266
_reflns_number_total             4445
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh2290.cif
_cod_data_source_block           I
_cod_database_code               2230391
_cod_database_fobs_code          2230391