Macrocyclic effect upon site-selective CuIIMII or MIICuII core formation with unsymmetric phenol-based macrocyclic ligands †
Yonemura, Masami; Usuki, Naoki; Nakamura, Yuuki; Ohba, Masaaki; Ōkawa, Hisashi; Journal of the Chemical Society, Dalton Transactions  (2000) 3624–; doi:10.1039/b006605m

data_7010170
_publ_section_title
;
 Macrocyclic effect upon site-selective CuIIMII or MIICuII core
 formation with unsymmetric phenol-based macrocyclic
 ligands&#x200A;&#x2020;
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3624
_journal_paper_doi               10.1039/b006605m
_journal_year                    2000
_chemical_formula_moiety         'C22 H24 Br2 Cl2 Cu N4 O2 Ni '
_chemical_formula_sum            'C22 H24 Br2 Cl2 Cu N4 Ni O2'
_chemical_formula_weight         729.42
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.09(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.839(2)
_cell_length_b                   10.805(2)
_cell_length_c                   21.387(6)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      8.8
_cell_measurement_theta_min      3.3
_cell_volume                     2504.3(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR88
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9995
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       w-2q
_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            6360
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.43
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.044
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     307
_refine_ls_number_reflns         1774
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.0827
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0495
_reflns_number_gt                1774
_reflns_number_total             5739
_reflns_threshold_expression     F^2^>3.0s(F^2^)
_cod_data_source_file            b006605m.txt
_cod_data_source_block           '[CuNi(en)Cl2](3)'
_cod_original_cell_volume        2504.4(7)
_cod_original_formula_sum        'C22 H24 Br2 Cl2 Cu N4 O2 Ni '
_cod_database_code               7010170