Two Cobaltacyclopentadiene Complexes and One Cyclobutadiene Complex
Fujita, T.; Uekusa, H.; Ohkubo, A.; Shimura, T.; Aramaki, K.; Nishihara, H.; Ohba, S.; Acta Crystallographica Section C 51 (1995) 2265–2269; doi:10.1107/S0108270195005993

data_2004109
_publ_section_title
;
 Two Cobaltacyclopentadiene Complexes and One Cyclobutadiene Complex
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2265
_journal_page_last               2269
_journal_paper_doi               10.1107/S0108270195005993
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C55 H40 Co P'
_chemical_formula_weight         790.78
_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                 103.35(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.310(2)
_cell_length_b                   22.997(3)
_cell_length_c                   11.928(1)
_cell_measurement_reflns_used    33
_cell_measurement_temperature    297
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     4086.2(8)
_diffrn_measurement_device       'Rigaku AFC-5 four-circle'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7762
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        2.0
_diffrn_standards_interval_count 100
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.49
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            'deep red'
_exptl_crystal_density_diffrn    1.29
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.85
_refine_diff_density_min         -0.93
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.82
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     513
_refine_ls_number_reflns         3548
_refine_ls_R_factor_obs          0.065
_refine_ls_shift/esd_max         0.20
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(|F~o~|) +(0.015|F~o~|)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.059
_reflns_number_observed          3548
_reflns_number_total             7316
_reflns_observed_criterion       '|F~o~| > 3\s(|F~o~|)'
_cod_data_source_file            cr1111.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(|F~o~|)
+(0.015|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~|) +(0.015|F~o~|)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C55 H40 Co1 P1'
_cod_database_code               2004109