Diaquabis(4-chlorobenzoato-κ<i>O</i>)bis(<i>N</i>,<i>N</i>-diethylnicotinamide-κ<i>N</i>^1^)manganese(II)
Hökelek, Tuncer; Çaylak, Nagihan; Necefoğlu, Hacali; Acta Crystallographica Section E 64 (2008) m505–m506; doi:10.1107/S1600536808005540

data_2217791
_publ_section_title
Diaquabis(4-chlorobenzoato-\k<i>O</i>)bis(<i>N</i>,<i>N</i>-diethylnicotinamide-\k<i>N</i>^1^)manganese(II)
_journal_coeditor_code           HY2120
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m505
_journal_page_last               m506
_journal_paper_doi               10.1107/S1600536808005540
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mn (C7 H4 Cl O2)2 (C10 H14 N2 O)2 (H2 O)2]'
_chemical_formula_moiety         'C34 H40 Cl2 Mn N4 O8'
_chemical_formula_sum            'C34 H40 Cl2 Mn N4 O8'
_chemical_formula_weight         758.54
_chemical_name_systematic
Diaquabis(4-chlorobenzoato-\kO)bis(N,N-diethylnicotinamide-\kN^1^)manganese(II)
_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                84.500(16)
_cell_angle_beta                 78.616(17)
_cell_angle_gamma                68.154(17)
_cell_formula_units_Z            1
_cell_length_a                   7.35520(10)
_cell_length_b                   8.6465(2)
_cell_length_c                   15.9847(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      11.6
_cell_measurement_theta_min      5.2
_cell_volume                     924.73(12)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius TurboCAD-4'
_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  0.0624
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4010
_diffrn_reflns_theta_full        26.29
_diffrn_reflns_theta_max         26.29
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             395
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.257
_refine_diff_density_min         -1.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3752
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.0801
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1471P)^2^+1.5562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2183
_refine_ls_wR_factor_ref         0.2543
_reflns_number_gt                2604
_reflns_number_total             3752
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2120.cif
_cod_data_source_block           I
_cod_database_code               2217791
_cod_database_fobs_code          2217791