Di-μ-thiocyanato-bis{[1,1'-bis(diphenylphosphino)ferrocene-κ^2^<i>P</i>,<i>P</i>']copper(I)} dichloromethane disolvate
Li, Dan; Luo, Ya-Fang; Wu, Tao; Ng, Seik Weng; Acta Crystallographica Section E 60 (2004) m927–m929; doi:10.1107/S1600536804013637

data_2203946
_publ_section_title
;Di-\m-thiocyanato-bis{[1,1'-bis(diphenylphosphino)ferrocene-\k^2^<i>P</i>,<i>P</i>']copper(I)}
 dichloromethane disolvate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m927
_journal_page_last               m929
_journal_paper_doi               10.1107/S1600536804013637
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cu(C~34~H~28~P~2~)(SCN)]~2~.2CH~2~Cl~2~'
_chemical_formula_moiety         'C70 H56 Cu2 Fe2 N2 P4 S2, 2(C H2 Cl2)'
_chemical_formula_sum            'C72 H60 Cl4 Cu2 Fe2 N2 P4 S2'
_chemical_formula_weight         1521.80
_chemical_name_systematic
;
 Bis[1,1'-bis(diphenylphosphino)ferrocenethiocyanatocopper(I)]
 dichloromethane disolvate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 114.4290(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.253(2)
_cell_length_b                   16.6620(10)
_cell_length_c                   17.1790(10)
_cell_measurement_reflns_used    3724
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      2.4
_cell_volume                     7102.4(8)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_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  0.039
_diffrn_reflns_av_sigmaI/netI    0.053
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20031
_diffrn_reflns_theta_full        26.5
_diffrn_reflns_theta_max         26.5
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.333
_exptl_absorpt_correction_T_max  0.636
_exptl_absorpt_correction_T_min  0.312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      1.460
_exptl_crystal_density_method    'Flotation in CH~3~OH/CCl~4~'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.34
_refine_diff_density_max         1.10
_refine_diff_density_min         -1.01
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         7360
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.067
_refine_ls_R_factor_gt           0.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0898P)^2^+19.2860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.158
_refine_ls_wR_factor_ref         0.166
_reflns_number_gt                6058
_reflns_number_total             7360
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su6112.cif
_cod_data_source_block           I
_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.

'_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 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.

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        7102.6(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2203946
_cod_database_fobs_code          2203946