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_2001274
_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 H22 Br2 N2 Ni O2'
_chemical_formula_weight         540.94
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           Cromer&Waber
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.593(3)
_cell_length_b                   18.366(4)
_cell_length_c                   10.420(3)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7
_cell_volume                     2027.2(9)
_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       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3370
_diffrn_reflns_theta_max         120
_diffrn_standards_decay_%        +-4.3
_diffrn_standards_interval_count 37
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.15
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.78
_exptl_crystal_density_meas      1.77(2)
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.56
_refine_diff_density_min         -0.10
_refine_ls_goodness_of_fit_obs   1.46
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     244
_refine_ls_number_reflns         1643
_refine_ls_R_factor_obs          0.054
_refine_ls_shift/esd_max         0.061
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/s\^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.067
_reflns_number_observed          1643
_reflns_number_total             3370
_reflns_observed_criterion       3\s(I)
_cod_data_source_file            hh1041.cif
_cod_data_source_block           hh1041b
_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 
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_cod_original_formula_sum        'C20 H22 Br2 N2 Ni1 O2'
_cod_database_code               2001274