4-Methoxybenzaldehyde (5-bromopyrimidin-2-yl)hydrazone monohydrate
Fun, Hoong-Kun; Loh, Wan-Sin; Nayak, Suresh P.; Acta Crystallographica Section E 66 (2010) o2467–; doi:10.1107/S1600536810033283

data_2228084
_publ_section_title
;
 4-Methoxybenzaldehyde (5-bromopyrimidin-2-yl)hydrazone monohydrate
;
_journal_coeditor_code           WN2404
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2467
_journal_paper_doi               10.1107/S1600536810033283
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C12 H11 Br N4 O, H2 O'
_chemical_formula_moiety         'C12 H11 Br N4 O, H2 O'
_chemical_formula_sum            'C12 H13 Br N4 O2'
_chemical_formula_weight         325.17
_chemical_name_systematic
;
4-Methoxybenzaldehyde (5-bromopyrimidin-2-yl)hydrazone monohydrate
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   13.0606(3)
_cell_length_b                   60.5887(10)
_cell_length_c                   6.56180(10)
_cell_measurement_reflns_used    5163
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      32.23
_cell_measurement_theta_min      3.72
_cell_volume                     5192.51(17)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector diffractometer
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_min       -92
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12616
_diffrn_reflns_theta_full        32.75
_diffrn_reflns_theta_max         32.75
_diffrn_reflns_theta_min         2.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.171
_exptl_absorpt_correction_T_max  0.5584
_exptl_absorpt_correction_T_min  0.3651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.34
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_refine_diff_density_min         -0.397
_refine_ls_abs_structure_details 'Flack (1983), 2037 Friedel pairs'
_refine_ls_abs_structure_Flack   0.012(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         4593
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max_lt       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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0521
_reflns_number_gt                4107
_reflns_number_total             4593
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2404.cif
_cod_data_source_block           I
_cod_original_cell_volume        5192.52(17)
_cod_database_code               2228084
_cod_database_fobs_code          2228084