Crystal structure of bis[m-bis(diphenylphosphino)methane]-(m-chloro)-quinolinechlorodicopper(I) - quinoline - water (1:2:1), [Cu2(CH2(P(C6H5)2)2)2(C9H7N)Cl2] · (C9H7N)2 · H2O
Qiong-Hua Jin; Li-Min Chen; Jia-Cui Dong; Hong-Wei Gao; Liang Yang; Pei-Zhou Li; Zeitschrift für Kristallographie - New Crystal Structures 223 (2008) 135–; doi:

data_8103020
_publ_section_title
;
 Crystal structure of
 bis[m-bis(diphenylphosphino)methane]-(m-chloro)-quinolinechlorodicopper(I)
 - quinoline - water (1:2:1), [Cu2(CH2(P(C6H5)2)2)2(C9H7N)Cl2] &#x00B7;
 (C9H7N)2 &#x00B7; H2O
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_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              135
_journal_volume                  223
_journal_year                    2008
_chemical_formula_sum            'C77 H67 Cl2 Cu2 N3 O P4'
_chemical_formula_weight         1372.20
_chemical_name_systematic
; 
 bis[\m-bis(diphenylphosphino)methane]-
(\m-chloro)-quinolinechlorodicopper(I)}-bis(quinoline)hydrate,
[Cu~2~(Ph~2~PCH~2~PPh~2~)~2~(C~9~H~7~N)Cl~2~].(C~9~H~7~N)~2~.H~2~O 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.3090(10)
_cell_angle_beta                 81.5920(10)
_cell_angle_gamma                76.1880(10)
_cell_formula_units_Z            2
_cell_length_a                   9.96270(10)
_cell_length_b                   14.6883(2)
_cell_length_c                   24.5660(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3376.36(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_sigmaI/netI    0.0771
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            65963
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         0.86
_exptl_absorpt_coefficient_mu    0.851
_exptl_absorpt_correction_T_max  0.8482
_exptl_absorpt_correction_T_min  0.8217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   DABABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     881
_refine_ls_number_reflns         16728
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1184
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0759P)^2^+0.8550P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1494
_refine_ls_wR_factor_ref         0.1779
_reflns_number_gt                9369
_reflns_number_total             16728
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            649331.cff
_cod_data_source_block           1_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' 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 1555 2011-01-17 13:19:09Z saulius 

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_sg_symbol_H-M      P-1
_cod_database_code               8103020