A cobalt 1-aminocyclohexanecarboxylate complex
Haendler, H.M.; Acta Crystallographica Section C 50 (1994) 1419–1422; doi:10.1107/S0108270193013873

data_2010019
_publ_section_title
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 A cobalt 1-aminocyclohexanecarboxylate complex
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_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1419
_journal_page_last               1422
_journal_paper_doi               10.1107/S0108270193013873
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C42 H84 Co2 N6 O18'
_chemical_formula_sum            'C42 H84 Co2 N6 O18'
_chemical_formula_weight         1079.0
_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                97.07(2)
_cell_angle_beta                 93.26(2)
_cell_angle_gamma                119.22(2)
_cell_formula_units_Z            1
_cell_length_a                   11.090(3)
_cell_length_b                   11.156(3)
_cell_length_c                   11.952(3)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      10
_cell_volume                     1269.0(6)
_diffrn_measurement_device       'Nicolet four-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4908
_diffrn_reflns_theta_max         25.35
_diffrn_standards_decay_%        'no correction'
_diffrn_standards_interval_count 300
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    0.73
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'reddish purple'
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.41
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     433
_refine_ls_number_reflns         3724
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max
'0.11 for non-H (mean 0.015), 0.67 for H (H26A) (mean 0.042)'
_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         0.041
_reflns_number_observed          3724
_reflns_number_total             4659
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            cd1058.cif
_cod_data_source_block           cd1058_structure_1_of_1
_cod_depositor_comments
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 Adding the _chemical_formula_sum data item.

 Antanas Vaitkus,
 2017-03-31

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '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 
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_cod_original_cell_volume        1269.0(10)
_cod_database_code               2010019