Chlorotris(triphenylphosphine)copper(I) Tetrahydrofuran Solvate
Carlson, T. F.; Fackler, Jnr, J. P.; Kresinski, R. A.; Acta Crystallographica Section C 52 (1996) 1117–1119; doi:10.1107/S0108270195012819

data_2004858
_publ_section_title
;
 Chlorotris(triphenylphosphine)copper(I) Tetrahydrofuran Solvate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1117
_journal_page_last               1119
_journal_paper_doi               10.1107/S0108270195012819
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cu Cl (C18 H15 P1)3], C4 H8 O1'
_chemical_formula_moiety         'C54 H45 Cl1 Cu1 P3,C4 H8 O1'
_chemical_formula_sum            'C58 H53 Cl Cu O P3'
_chemical_formula_weight         957.90
_chemical_name_common
;
Tris(triphenylphosphine)copper(I) chloride, tetrahydrofuran solvate
;
_chemical_name_systematic
;
Chlorotris(triphenylphosphine)copper(I)-Tetrahydrofuran (1/1)
;
_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
_cell_angle_beta                 94.85(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.314(5)
_cell_length_b                   10.077(5)
_cell_length_c                   36.510(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.0
_cell_measurement_theta_min      7.0
_cell_volume                     4881(3)
_computing_data_collection       'P3 (Siemens, 1982a)'
_computing_data_reduction        'XTAPE (Siemens, 1982b)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m diffractometer'
_diffrn_measurement_method       Wyckoff
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_av_sigmaI/netI    0.133
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            5305
_diffrn_reflns_theta_max         22.52
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type
'empirical from \y scans (SHELXTL; Sheldrick, 1986)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2000.
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.336
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.9450
_refine_ls_goodness_of_fit_obs   1.140
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     584
_refine_ls_number_reflns         5086
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_obs          0.0609
_refine_ls_shift/esd_max         0.0020
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0379P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1372
_refine_ls_wR_factor_obs         0.1000
_reflns_number_observed          2832
_reflns_number_total             5087
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            cf1023.cif
_cod_data_source_block           roman
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4880(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C58 H53 Cl1 Cu1 O1 P3'
_cod_database_code               2004858