<i>trans</i>-Diaquadichloridobis(<i>N</i>,<i>N</i>-dimethylformamide-κ<i>O</i>)manganese(II)
Sluch, Ilya M.; Slaughter, LeGrande M.; Acta Crystallographica Section E 63 (2007) m3095–m3095; doi:10.1107/S1600536807059508

data_2216400
_publ_section_title
<i>trans</i>-Diaquadichloridobis(<i>N</i>,<i>N</i>-dimethylformamide-\k<i>O</i>)manganese(II)
_journal_coeditor_code           CV2357
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3095
_journal_page_last               m3095
_journal_paper_doi               10.1107/S1600536807059508
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn Cl2 (C3 H7 N O)2 (H2 O)2]'
_chemical_formula_moiety         'C6 H18 Cl2 Mn N2 O4'
_chemical_formula_structural     'Cl2 (H2 O)2 (C3 H7 N O)2 Mn'
_chemical_formula_sum            'C6 H18 Cl2 Mn N2 O4'
_chemical_formula_weight         308.06
_chemical_melting_point          .362E-305
_chemical_name_systematic
;
<i>trans</i>-Diaquadichloridobis(<i>N</i>,<i>N</i>-dimethylformamide-\
\k<i>O</i>)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'
_cell_angle_alpha                110.5390(10)
_cell_angle_beta                 105.4310(10)
_cell_angle_gamma                94.7320(10)
_cell_formula_units_Z            1
_cell_length_a                   6.12240(10)
_cell_length_b                   6.80210(10)
_cell_length_c                   8.70560(10)
_cell_measurement_reflns_used    5092
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      40.38
_cell_measurement_theta_min      2.63
_cell_volume                     320.992(9)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2000)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.75
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0116
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10584
_diffrn_reflns_theta_full        33.13
_diffrn_reflns_theta_max         33.13
_diffrn_reflns_theta_min         2.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.441
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.5337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             159
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         2435
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0185
_refine_ls_R_factor_gt           0.0170
_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^)+(0.0303P)^2^+0.0323P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0492
_refine_ls_wR_factor_ref         0.0506
_reflns_number_gt                2300
_reflns_number_total             2435
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2357.cif
_cod_data_source_block           I
_cod_original_cell_volume        320.992(8)
_cod_database_code               2216400
_cod_database_fobs_code          2216400