Structure of a phenyl dioxocyclam nickel complex
Chinn, P.; Busch, D. H.; Alcock, N. W.; Acta Crystallographica Section C 49 (1993) 1284–1286; doi:10.1107/S0108270193000228

data_2001502
_publ_section_title
;
 Structure of a phenyl dioxocyclam nickel complex
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1284
_journal_page_last               1286
_journal_paper_doi               10.1107/S0108270193000228
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C16 H22 N4 Ni O2,7(H2 O)'
_chemical_formula_sum            'C16 H38 N4 Ni O9'
_chemical_formula_weight         487.2
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'stored in program'
_cell_angle_alpha                90
_cell_angle_beta                 94.020(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.798(2)
_cell_length_b                   8.0090(10)
_cell_length_c                   14.524(2)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    162
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     2297.3(5)
_diffrn_measurement_device       'Syntex P-1'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6566
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        slight_increase
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.90
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Dark orange'
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_description       Blocks
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.27
_refine_diff_density_max         2.2
_refine_diff_density_min         -0.7
_refine_ls_goodness_of_fit_obs   1.83
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4639
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.21
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0011F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.079
_reflns_number_observed          4639
_reflns_number_total             5316
_reflns_observed_criterion       I/\s(I)>=2.0
_cod_data_source_file            ha1017.cif
_cod_data_source_block           ha1017_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0011F^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)+0.0011F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        2298
_cod_database_code               2001502