[2,5-Dimethyl-<i>N</i>-(2-pyridylmethyl)aniline-κ^2^<i>N</i>,<i>N</i>']bis(triphenylphosphine-κ<i>P</i>)copper(I) perchlorate
Dehghanpour, Saeed; Mahmoudi, Ali; Acta Crystallographica Section E 63 (2007) m1173–m1174; doi:10.1107/S1600536807013190

data_2212976
_publ_section_title
;[2,5-Dimethyl-<i>N</i>-(2-pyridylmethyl)aniline-\k^2^<i>N</i>,<i>N</i>']bis(triphenylphosphine-\k<i>P</i>)copper(I)
 perchlorate
;
_journal_coeditor_code           NG2237
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1173
_journal_page_last               m1174
_journal_paper_doi               10.1107/S1600536807013190
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C14 H14 N2) (C18 H15 P)2] Cl O4'
_chemical_formula_moiety         'C50 H44 Cu N2 P2 + , Cl O4 -'
_chemical_formula_sum            'C50 H44 Cl Cu N2 O4 P2'
_chemical_formula_weight         897.80
_chemical_name_systematic
;
[2,5-Dimethyl-N-(2-pyridylmethyl)aniline-\k^2^N,N']bis(triphenylphosphine-
\kP)copper(I) perchlorate
;
_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           SHELXL97
_cell_angle_alpha                85.63(3)
_cell_angle_beta                 71.90(3)
_cell_angle_gamma                74.90(3)
_cell_formula_units_Z            2
_cell_length_a                   11.672(5)
_cell_length_b                   14.273(5)
_cell_length_c                   14.575(5)
_cell_measurement_reflns_used    8381
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.51
_cell_measurement_theta_min      2.23
_cell_volume                     2228.2(15)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25140
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_T_max  0.685
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(APEX2; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.322
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         10734
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0368P)^2^+1.0931P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0735
_reflns_number_gt                9629
_reflns_number_total             10734
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2237.cif
_cod_data_source_block           I
_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 
;
_cod_original_cell_volume        2228.2(14)
_cod_database_code               2212976
_cod_database_fobs_code          2212976