[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_4322012
_publ_contact_author
;
James D. Martin 
    Department of Chemistry
    North Carolina State University
    Box 8204
    Raleigh, NC 27895-8204
;
_publ_contact_author_email       jdmartin@ncsu.edu
_publ_contact_author_fax         (919)-515-5079
_publ_contact_author_phone       (919)-515-3402
_publ_section_title
;
 [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 H8 '
_chemical_formula_sum            'C2 H8 Cl6 Cu N Zr'
_chemical_formula_weight         413.57
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 109.900(20)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.2345(17)
_cell_length_b                   9.4269(11)
_cell_length_c                   12.6910(20)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      19.00
_cell_measurement_theta_min      17.00
_cell_volume                     1151.3(3)
_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       'Omega 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  .002
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2010
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    4.09
_exptl_absorpt_correction_T_max  .9930
_exptl_absorpt_correction_T_min  .7926
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    2.386
_exptl_crystal_F_000             785.17
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .12
_refine_diff_density_max         1.55
_refine_diff_density_min         -1.33
_refine_ls_goodness_of_fit_obs   1.75
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1406
_refine_ls_R_factor_all          .049
_refine_ls_R_factor_obs          .049
_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
_refine_ls_wR_factor_all         .058
_refine_ls_wR_factor_obs         .058
_reflns_number_observed          1407
_reflns_number_total             2008
_reflns_observed_criterion       'Inet > 2.5\s(Inet)'
_cod_data_source_file            ic9811906_2.cif
_cod_data_source_block           '[H2NMe2]CuZrCl6-116C'
_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/c'
_cod_original_formula_sum        'Zr Cu Cl6 N C2 H8 '
_cod_database_code               4322012