Tris(2,2'-bipyridine)manganese(II) Perchlorate Hemihydrate
Chen, X.-M.; Wang, R.-Q.; Xu, Z.-T.; Acta Crystallographica Section C 51 (1995) 820–822; doi:10.1107/S0108270194012242

data_2003463
_publ_section_title
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 Tris(2,2'-bipyridine)manganese(II) Perchlorate Hemihydrate
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_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              820
_journal_page_last               822
_journal_paper_doi               10.1107/S0108270194012242
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C30 H24 Cl2 Mn1 N6 O8.5'
_chemical_formula_sum            'C30 H24 Cl2 Mn N6 O8.5'
_chemical_formula_weight         730.4
_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                102.27(2)
_cell_angle_beta                 91.02(2)
_cell_angle_gamma                99.77(2)
_cell_formula_units_Z            2
_cell_length_a                   8.133(2)
_cell_length_b                   11.056(2)
_cell_length_c                   18.658(5)
_cell_measurement_reflns_used    6198
_cell_measurement_temperature    295
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1.5
_cell_volume                     1613.1(7)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0142
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6198
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'golden yellow'
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       needle-like
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.02
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     424
_refine_ls_number_reflns         3875
_refine_ls_R_factor_obs          0.0583
_refine_ls_shift/esd_max         0.63
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.002F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0736
_reflns_number_observed          3875
_reflns_number_total             5759
_reflns_observed_criterion       F>6\s(F)
_cod_data_source_file            jz1009.cif
_cod_data_source_block           jz1009a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.002F^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) +
0.002F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_formula_sum        'C30 H24 Cl2 Mn1 N6 O8.5'
_cod_database_code               2003463