Aquabis(2,2'-bipyridine)chloromanganese(II) Perchlorate
Chen, X. M.; Shi, K. L.; Mak, T. C. W.; Luo, B. S.; Acta Crystallographica Section C Crystal Structure Communications 51 (1995) 358–; doi:10.1107/S0108270194005226

data_2019343
_publ_section_title
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 Aquabis(2,2'-bipyridine)chloromanganese(II) Perchlorate
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_journal_issue                   3
_journal_name_full
'Acta Crystallographica Section C Crystal Structure Communications'
_journal_page_first              358
_journal_paper_doi               10.1107/S0108270194005226
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C20 H18 Cl2 Mn N4 O5'
_chemical_formula_weight         520.23
_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_type_scat_source           IntTabIV
_cell_angle_alpha                79.15(2)
_cell_angle_beta                 84.860(10)
_cell_angle_gamma                76.05(3)
_cell_formula_units_Z            2
_cell_length_a                   8.903(2)
_cell_length_b                   9.594(2)
_cell_length_c                   14.175(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    302
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10.5
_cell_volume                     1152.8(5)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4098
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_count 125
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       polyhedral
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.51
_refine_ls_goodness_of_fit_obs   1.18
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     285
_refine_ls_number_reflns         2998
_refine_ls_R_factor_obs          0.0486
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)+0.002|F~o~|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0688
_reflns_number_observed          2998
_reflns_number_total             4098
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            hu1082sup1.cif
_cod_data_source_block           hu1082_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~)+0.002|F~o~|^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F~o~)+0.002|F~o~|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1152.8(4)
_cod_database_code               2019343