Diaquabis(2,4'-bipyridyl-<i>N</i>')dichloromanganese(II)
Kruszynski, Rafal; Bartczak, Tadeusz J.; Adamczyk, Anna; Czakis-Sulikowska, Danuta; Kałużna, Joanna; .; Acta Crystallographica Section E 57 (2001) m183–m185; doi:10.1107/S1600536801005840

data_2200260
_publ_section_title
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 Diaquabis(2,4'-bipyridyl-<i>N</i>')dichloromanganese(II)
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_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m183
_journal_page_last               m185
_journal_paper_doi               10.1107/S1600536801005840
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Mn Cl2 (C10 H8 N2)2 (H2 O)2]'
_chemical_formula_moiety         'C20 H20 Cl2 Mn N4 O2'
_chemical_formula_sum            'C20 H20 Cl2 Mn N4 O2'
_chemical_formula_weight         474.24
_chemical_name_systematic
'Diaquadichloride-Bis(2,4'-Bipyridyl) 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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.512(10)
_cell_angle_beta                 79.866(9)
_cell_angle_gamma                77.834(9)
_cell_formula_units_Z            1
_cell_length_a                   6.8000(7)
_cell_length_b                   8.6443(8)
_cell_length_c                   8.9244(9)
_cell_measurement_reflns_used    3348
_cell_measurement_temperature    291.0(10)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      5
_cell_volume                     503.87(9)
_computing_cell_refinement       'CrysAlis RED (UNIL IC & Kuma, 2000)'
_computing_data_collection       'CrysAlis CCD (UNIL IC & Kuma, 2000)'
_computing_data_reduction        'CrysAlis RED '
_computing_molecular_graphics
'XP in SHELXTL/PC (Sheldrick, 1990) and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291.0(10)
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .997
_diffrn_measurement_device_type  'Kuma KM-4 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0686
_diffrn_reflns_av_sigmaI/netI    .0462
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4700
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         3.57
_diffrn_standards_decay_%        .73
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .945
_exptl_absorpt_correction_T_max  .8635
_exptl_absorpt_correction_T_min  .7272
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1999)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             243
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .16
_refine_diff_density_max         .476
_refine_diff_density_min         -.370
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          .0625
_refine_ls_R_factor_gt           .0616
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0493P)^2^+1.3653P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1627
_reflns_number_gt                1755
_reflns_number_total             1790
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br6016.cif
_cod_data_source_block           s2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               2200260