A mixed-metal CuII2NiII2 complex derived from a phenol-based heterotetranucleating macrocyclic ligand
Yonemura, Masami; Ōkawa, Hisashi; Ohba, Masaaki; Fenton, David E.; Thompson, Laurence K.; Chemical Communications  (2000) 817–; doi:10.1039/b000516i

data_7110861
_publ_section_title
;
 A mixed-metal CuII2NiII2 complex derived from a phenol-based
 heterotetranucleating macrocyclic ligand
;
_journal_issue                   10
_journal_name_full               'Chemical Communications'
_journal_page_first              817
_journal_paper_doi               10.1039/b000516i
_journal_year                    2000
_chemical_formula_sum            'C22 H25 Br2 Cl2 Cu N4 Ni O2.5'
_chemical_formula_weight         738.42
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Wed Jan 26 16:40:33 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                114.66(2)
_cell_angle_beta                 101.92(3)
_cell_angle_gamma                85.74(2)
_cell_formula_units_Z            2
_cell_length_a                   11.592(4)
_cell_length_b                   12.132(3)
_cell_length_c                   11.024(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      14.4
_cell_measurement_theta_min      13.3
_cell_volume                     1378.5(7)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.02764
_diffrn_orient_matrix_UB_12      0.05590
_diffrn_orient_matrix_UB_13      0.09753
_diffrn_orient_matrix_UB_21      0.04285
_diffrn_orient_matrix_UB_22      -0.06836
_diffrn_orient_matrix_UB_23      0.01702
_diffrn_orient_matrix_UB_31      0.07194
_diffrn_orient_matrix_UB_32      0.02073
_diffrn_orient_matrix_UB_33      -0.02346
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_av_sigmaI/netI    0.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5115
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        -0.84
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.585
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             732.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.12
_refine_diff_density_min         -0.45
_refine_ls_extinction_coef       0.0046(8)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   2.538
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     326
_refine_ls_number_reflns         3037
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.3085
_refine_ls_shift/su_mean         0.0073
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00006|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0615
_reflns_number_gt                3037
_reflns_number_total             4852
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b000516isup1.cif
_cod_data_source_block           '[CuNi(en)]Cl2-0.5H2O'
_cod_depositor_comments
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The following automatic conversions were performed:
'_reflns_observed_expression' tag replaced with
'_reflns_threshold_expression' tag as specified in the replacement
file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_site_calc_flags'
tag replaced with '_atom_site_calc_flag' tag as specified in the
replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_type_scat_imag'
tag replaced with '_atom_type_scat_dispersion_imag' tag as specified
in the replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 
;
_cod_original_cell_volume        1378.3(7)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C22 H25 Br2 Cl2 Cu N4 O2.50 Ni '
_cod_database_code               7110861