Di(aqua)bis[(η^5^-cyclopentadienyl)tris(dimethylphosphito-<i>P</i>)cobalt-<i>O</i>,<i>O</i>',<i>O</i>'']lanthanum(III) Chloride
Cho, I. Y.; Yeo, H. J.; Jeong, J. H.; Song, C. E.; Acta Crystallographica Section C 51 (1995) 2035–2037; doi:10.1107/S0108270195000473

data_2004019
_publ_section_title
;Di(aqua)bis[(\h^5^-cyclopentadienyl)tris(dimethylphosphito-<i>P</i>)cobalt-<i>O</i>,<i>O</i>',<i>O</i>'']lanthanum(III)
 Chloride
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2035
_journal_page_last               2037
_journal_paper_doi               10.1107/S0108270195000473
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C22 H50 Cl Co2 La O20 P6'
_chemical_formula_weight         1112.71
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 98.669(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.065(1)
_cell_length_b                   21.295(3)
_cell_length_c                   21.976(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      13.0
_cell_measurement_theta_min      10.0
_cell_volume                     4193.8(9)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7695
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        0.08
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.01
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_description       Tetragonal
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.068
_refine_ls_number_parameters     473
_refine_ls_number_reflns         5375
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.017
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.003125F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          5375
_reflns_number_total             7301
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            kh1012.cif
_cod_data_source_block           kh1012a
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-30

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.003125F^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) +
0.003125F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4193.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C22 H50 Cl1 Co2 La1 O20 P6'
_cod_database_code               2004019