[<i>N</i>'-(5-Chloro-2-oxidobenzyl-κ<i>O</i>)-2,4-dihydroxybenzohydrazidato-κ^2^<i>N</i>',<i>O</i>](methanol-κ<i>O</i>)dioxidomolybdenum(VI)–4,4'-bipyridine (1/1)
Ngan, Ngui Khiong; Wong, Richard Chee Seng; Lo, Kong Mun; Ng, Seik Weng; Acta Crystallographica Section E 67 (2011) m747–; doi:10.1107/S1600536811017259

data_2230390
_publ_section_title
;
 [<i>N</i>'-(5-Chloro-2-oxidobenzyl-\k<i>O</i>)-2,4-dihydroxybenzohydrazidato-\k^2^<i>N</i>',<i>O</i>](methanol-\k<i>O</i>)dioxidomolybdenum(VI)--4,4'-bipyridine
 (1/1)
;
_journal_coeditor_code           JH2289
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m747
_journal_paper_doi               10.1107/S1600536811017259
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mo (C14 H9 Cl N2 O4) O2 (C H4 O)], C10 H8 N2'
_chemical_formula_moiety         'C15 H13 Cl Mo N2 O7, C10 H8 N2'
_chemical_formula_sum            'C25 H21 Cl Mo N4 O7'
_chemical_formula_weight         620.85
_chemical_name_systematic
;
[<i>N</i>'-(5-Chloro-2-oxidobenzyl-\k<i>O</i>)-2,4-dihydroxybenzohydrazidato-
\k^2^<i>N</i>',<i>O</i>](methanol-\k<i>O</i>)dioxidomolybdenum(VI)--4,4'-
bipyridine (1/1)
;
_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                 92.0073(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9575(3)
_cell_length_b                   7.4541(4)
_cell_length_c                   47.197(2)
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.59
_cell_volume                     2446.2(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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            29717
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Orange--red
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.552
_refine_diff_density_min         -1.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.228
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         5604
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.228
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0580P)^2^+9.6979P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1377
_reflns_number_gt                5408
_reflns_number_total             5604
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh2289.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2230390
_cod_database_fobs_code          2230390