A comparison of the inner coordination spheres of a series of nickel(II) macrocyclic imine ethers
Macchia, D. J.; Furey, Jnr, W. F.; Lalancette, R. A.; Acta Crystallographica Section C 49 (1993) 1706–1713; doi:10.1107/S0108270193004597

data_2001273
_publ_section_title
;
 A comparison of the inner coordination spheres of a series of
 nickel(II) macrocyclic imine ethers
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1706
_journal_page_last               1713
_journal_paper_doi               10.1107/S0108270193004597
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C20 H18 N4 Ni O2 S2'
_chemical_formula_weight         469.23
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           Cromer&Waber
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   8.775(2)
_cell_length_b                   18.848(9)
_cell_length_c                   25.185(8)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7
_cell_volume                     4165(3)
_diffrn_measurement_device       'Syntex P21'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4363
_diffrn_reflns_theta_max         120
_diffrn_standards_decay_%        +-3.0
_diffrn_standards_interval_count 27
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.15
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.49
_exptl_crystal_density_meas      1.490(10)
_exptl_crystal_description       Rhomb
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.05
_refine_ls_goodness_of_fit_obs   1.25
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     262
_refine_ls_number_reflns         1653
_refine_ls_R_factor_obs          0.065
_refine_ls_shift/esd_max         0.0018
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.083
_reflns_number_observed          1653
_reflns_number_total             4363
_reflns_observed_criterion       3\s(I)
_cod_data_source_file            hh1041.cif
_cod_data_source_block           hh1041a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^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^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C20 H18 N4 Ni1 O2 S2'
_cod_database_code               2001273