A Manganese Quinaldinate Complex: <i>trans</i>-[Diaquabis(2-quinolinecarboxylato)manganese(II)]–Water–Ethanol (1/2/2)
Haendler, H. M.; Acta Crystallographica Section C 52 (1996) 801–803; doi:10.1107/S0108270195013904

data_2004723
_publ_section_title
;A Manganese Quinaldinate Complex:
 <i>trans</i>-[Diaquabis(2-quinolinecarboxylato)manganese(II)]--Water--Ethanol
 (1/2/2)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              801
_journal_page_last               803
_journal_paper_doi               10.1107/S0108270195013904
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C20 H16 Mn N2 O6 , 2H2 O , 2C2 H5 O H'
_chemical_formula_sum            'C24 H32 Mn N2 O10'
_chemical_formula_weight         563.3
_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                77.52(3)
_cell_angle_beta                 73.47(2)
_cell_angle_gamma                71.27(3)
_cell_formula_units_Z            1
_cell_length_a                   7.365(2)
_cell_length_b                   9.102(3)
_cell_length_c                   11.165(3)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      10
_cell_volume                     673.1(4)
_computing_data_collection
'Crystalytica Co., Lincoln, NE, using Nicolet E-XTL or SHELXTL software'
_computing_data_reduction        'NRCVAX (Gabe, Lee & LePage, 1985)'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  NRCVAX
_computing_structure_refinement  NRCVAX
_computing_structure_solution    'DIRDIF (Beurskens et al., 1985); NRCVAX'
_diffrn_measurement_device       'Nicolet four-circle'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3260
_diffrn_reflns_theta_max         27.45
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_count 300
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    0.52
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Matthews, 1968)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    none
_exptl_crystal_description       'rectangular parallelepiped'
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.54
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2737
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         '0.01 for non-H atoms, 0.03 for H atoms'
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.065
_reflns_number_observed          2737
_reflns_number_total             3098
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            fg1078.cif
_cod_data_source_block           fg1078a
_cod_depositor_comments
;

  Adding the _atom_site_type_symbol data item to prevent confusion
  between hydrogen and holmium.

  Andrius Merkys
  2013-10-16

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w=1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2004723