Structure of [Cu~2~(dmpe)~3~Cl~2~]~<i>n~</i>.2CH~2~Cl~2~
Reibenspies, J. H.; Darensbourg, D. J.; Longridge, E. M.; Acta Crystallographica Section C 49 (1993) 1140–1142; doi:10.1107/S0108270192013015

data_2001610
_publ_contact_author
;
Dr. Joseph H. Reibenspies
Department of Chemistry
Texas A & M University College Station, Texas 77843
USA
Dr. Don Darensbourg
Department of Chemistry
Texas A & M University College Station, Texas 77843
USA
Ms. Elisabeth M. Longridge
Department of Chemistry
Texas A & M University College Station, Texas 77843
USA
;
_publ_section_title
;
 Structure of [Cu~2~(dmpe)~3~Cl~2~]~<i>n~</i>.2CH~2~Cl~2~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1140
_journal_page_last               1142
_journal_paper_doi               10.1107/S0108270192013015
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C20 H52 Cl6 Cu2 P6'
_chemical_formula_weight         818
_chemical_name_systematic
;
catena-Poly[(chlorocopper)--bis-\m-{1,2-bis(dimethylphosphino)ethane-P:P'}-
(chlorocopper)-\m-{1,2-bis(dimethylphosphino)ethane-P:P'}]
       bis(dichloromethane) solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                110.60(3)
_cell_angle_beta                 94.22(4)
_cell_angle_gamma                103.47(3)
_cell_formula_units_Z            1.0
_cell_length_a                   9.025(4)
_cell_length_b                   10.093(4)
_cell_length_c                   11.987(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    197
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      15.22
_cell_volume                     979.3(8)
_computing_data_collection       'P3VAX 3.42 (Siemens, 1990)'
_computing_data_reduction        'REFRED (Reibenspies, 1992)'
_computing_publication_material
;
SHELXTL-PLUS;
CIFREP (Reibenspies, 1992)
;
_computing_structure_refinement  SHELXTL-PLUS
_computing_structure_solution    'SHELXTL-PLUS (Sheldrick, 1990)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Siemens R3m/V diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray Tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_av_sigmaI/netI    0
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3625
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.76
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.504
_exptl_absorpt_correction_type   Semi-empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       plate
_exptl_crystal_F_000             422
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.9980
_refine_diff_density_min         -1.1220
_refine_ls_goodness_of_fit_obs   1.9137
_refine_ls_hydrogen_treatment
;
  calc noref; for all hydrogens Uiso fixed at 0.08 \%A^2^
;
_refine_ls_matrix_type           full
_refine_ls_number_constraints    26
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1688
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_obs          0.0614
_refine_ls_shift/esd_max         0.0018
_refine_ls_shift/esd_mean        0.0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)+0.001F^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0789
_refine_ls_wR_factor_obs         0.0662
_reflns_number_observed          1688
_reflns_number_total             3625
_reflns_observed_criterion       refln_observed_if_F_>_8.0_sigma(F)
_cod_data_source_file            st1042.cif
_cod_data_source_block           CU2DMPE3POLY
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/\s^2^(F)+0.001F^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)+0.001F^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        979.4(7)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C20 H52 Cl6 Cu2 P6 '
_cod_database_code               2001610