[H2NMe2]CuZrCl6: Hydrogen-Bond Induced Distortions in a Copper Zirconium Chloride Analogue of a Thiophosphate
Andrew M. Dattelbaum; James D. Martin; Inorganic Chemistry 38 (1999) 2369–2374; doi:10.1021/ic9811906

data_4322011
_publ_contact_author
;
James D. Martin 
    Department of Chemistry
    North Carolina State University
    Box 8204
    Raleigh, NC 27895-8204
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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
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 [H2NMe2]CuZrCl6: Hydrogen-Bond Induced Distortions in a Copper Zirconium
 Chloride Analogue of a Thiophosphate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2369
_journal_page_last               2374
_journal_paper_doi               10.1021/ic9811906
_journal_volume                  38
_journal_year                    1999
_chemical_formula_moiety         'Zr Cu Cl6 N C2 '
_chemical_formula_sum            'C2 Cl6 Cu N Zr'
_chemical_formula_weight         405.51
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 110.287(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.1105(6)
_cell_length_b                   9.9463(5)
_cell_length_c                   12.7254(8)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      18.50
_cell_volume                     1200.31(13)
_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    'NRCVAX SOLVER'
_diffrn_ambient_temperature      293
_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'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .018
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3541
_diffrn_reflns_theta_max         29.90
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    3.93
_exptl_absorpt_correction_T_max  .9978
_exptl_absorpt_correction_T_min  .7686
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    2.244
_exptl_crystal_F_000             752.54
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .12
_refine_diff_density_max         .94
_refine_diff_density_min         -.84
_refine_ls_goodness_of_fit_obs   1.48
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         1378
_refine_ls_R_factor_all          .028
_refine_ls_R_factor_obs          .028
_refine_ls_shift/esd_max         .000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+ .0004F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .041
_refine_ls_wR_factor_obs         .040
_reflns_number_observed          1379
_reflns_number_total             1735
_reflns_observed_criterion       'Inet > 2.5\s(Inet)'
_cod_data_source_file            ic9811906_1.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+ .0004F^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)+
.0004F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1200.31(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'Zr Cu Cl6 N C2 '
_cod_database_code               4322011