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_2001275
_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            'C24 H31 I N2 Ni O2'
_chemical_formula_weight         565.1
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           Cromer&Waber
_cell_angle_alpha                106.74(2)
_cell_angle_beta                 73.51(2)
_cell_angle_gamma                110.540(10)
_cell_formula_units_Z            2
_cell_length_a                   8.358(2)
_cell_length_b                   13.259(3)
_cell_length_c                   12.870(4)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7
_cell_volume                     1252.1(6)
_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       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4698
_diffrn_reflns_theta_max         100
_diffrn_standards_decay_%        +-4.2
_diffrn_standards_interval_count 27
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.42
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.50
_exptl_crystal_density_meas      1.49(2)
_exptl_crystal_description       Sphere
_exptl_crystal_size_rad          0.35
_refine_diff_density_max         1.5
_refine_diff_density_min         -0.07
_refine_ls_goodness_of_fit_obs   1.35
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2018
_refine_ls_R_factor_obs          0.054
_refine_ls_shift/esd_max         0.055
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.073
_reflns_number_observed          2018
_reflns_number_total             4698
_reflns_observed_criterion       3\s(I)
_cod_data_source_file            hh1041.cif
_cod_data_source_block           hh1041c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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        'C24 H31 I1 N2 Ni1 O2'
_cod_database_code               2001275