Crystal structure of bis-[m-bis(diphenylphosphino)methane]-(m-bromo)-isoquinolinebromodicopper(I)-naphthaline - quinoline - acetonitrile, [Cu2(CH2(P(C6H5)2)2)2(i-C9H7N)]Br2 (C10H8) · (C9H7N) · CH3CN
Li-Min Chen; Qiong-Hua Jin; Liang Yang; Jia-Cui Dong; Shuang-Feng Deng; Pei-Zhou Li; Zeitschrift für Kristallographie - New Crystal Structures 223 (2008) 145–; doi:

data_8103019
_publ_section_title
;
 Crystal structure of
 bis-[m-bis(diphenylphosphino)methane]-(m-bromo)-isoquinolinebromodicopper(I)-naphthaline
 - quinoline - acetonitrile, [Cu2(CH2(P(C6H5)2)2)2(i-C9H7N)]Br2 (C10H8)
 &#x00B7; (C9H7N) &#x00B7; CH3CN
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              145
_journal_volume                  223
_journal_year                    2008
_chemical_formula_sum            'C75 H65 Br2 Cu2 N3 P4'
_chemical_formula_weight         1419.08
_chemical_name_systematic
; 
 {bis[\m-bis(diphenylphosphino)methane]-
(\m-bromo)-isoquinolinebromodicopper(I)}
-naphthalinequinolineacetonitrile,
[Cu~2~(dppm)~2~(i-C~9~H~7~N)Br~2~].(C~10~H~8~)(C~9~H~7~N)CH~3~CN 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.9080(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4016(2)
_cell_length_b                   20.2963(3)
_cell_length_c                   25.1005(4)
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      1.31
_cell_volume                     6597.60(18)
_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      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0615
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            56757
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    1.998
_exptl_absorpt_correction_T_max  0.644
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   DABABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2896
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     764
_refine_ls_number_reflns         12288
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0566P)^2^+0.3460P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1135
_reflns_number_gt                8144
_reflns_number_total             12288
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            648770.cff
_cod_data_source_block           070403a_0m
_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 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_cell_volume        6597.60(17)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               8103019