Benzene-Copper(I) Coordination in a Bimetallic Chain Complex
Andrew M. Dattelbaum; James D. Martin; Inorganic Chemistry 38 (1999) 6200–6205; doi:10.1021/ic991064h

data_4322581
_publ_contact_author
;
 James D. Martin 
    Department of Chemistry
    North Carolina State University
    Box 8204
    Raleigh, NC 27695-8204
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_publ_contact_author_email       jdmartin@ncsu.edu
_publ_contact_author_fax         (919)-515-5079
_publ_contact_author_phone       (919)-515-3402
_publ_section_title
;
 Benzene-Copper(I) Coordination in a Bimetallic Chain Complex
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6200
_journal_page_last               6205
_journal_paper_doi               10.1021/ic991064h
_journal_volume                  38
_journal_year                    1999
_chemical_formula_moiety         'Zr Cu2 Cl6 C12 H12 '
_chemical_formula_sum            'C12 H12 Cl6 Cu2 Zr'
_chemical_formula_weight         587.25
_chemical_name_systematic        ?
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 93.675(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   6.1206(4)
_cell_length_b                   11.1242(4)
_cell_length_c                   13.6222(6)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    298
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      17.50
_cell_volume                     925.58(8)
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       'Theta/2theta scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
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_diffrn_reflns_av_R_equivalents  .000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
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_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    3.69
_exptl_absorpt_correction_T_max  .9965
_exptl_absorpt_correction_T_min  .7342
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    2.107
_exptl_crystal_F_000             564.88
_exptl_crystal_size_max          .28
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .14
_refine_diff_density_max         1.50
_refine_diff_density_min         -1.50
_refine_ls_extinction_coef       428(36)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   1.56
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         1456
_refine_ls_R_factor_all          .045
_refine_ls_R_factor_obs          .044
_refine_ls_shift/esd_max         .000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+ .0005F^2^)'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_obs         .053
_reflns_number_observed          1460
_reflns_number_total             2108
_reflns_observed_criterion       'Inet > 1.0\s(Inet)'
_cod_data_source_file            ic991064h.cif
_cod_data_source_block           compd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+ .0005F^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)+
.0005F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'Zr Cu2 Cl6 C12 H12 '
_cod_database_code               4322581