Crystal structure of bromo-(1,10-phenanthroline-N,N')-(4-(N,N-dimethylamino) phenyldiphenylphosphine)-copper(I), CuBr(C~12~H~8~N~2~)(C~20~H~20~NP)
Al-Fayez, Sahar; Abdel-Rahman, Laila H.; Shemsi, Ahsan M.; Seddigi, Zaki S.; Fettouhi, Mohammed; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 205–206; doi:

data_8102116
_publ_section_title
;
Crystal structure of bromo-(1,10-phenanthroline-N,N')-(4-(N,N-dimethylamino)
phenyldiphenylphosphine)-copper(I), CuBr(C~12~H~8~N~2~)(C~20~H~20~NP)
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              205
_journal_page_last               206
_journal_volume                  222
_journal_year                    2007
_chemical_formula_moiety         'C32 H28 Br Cu N3 P'
_chemical_formula_sum            'C32 H28 Br Cu N3 P'
_chemical_formula_weight         628.99
_chemical_name_systematic
; 
bromo-(1,10-phenanthroline-N,N')-
(4-(N,N-dimethylamino)phenyldiphenylphosphine)-copper(i) 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8038(12)
_cell_length_b                   13.3687(16)
_cell_length_c                   21.574(3)
_cell_measurement_reflns_used    25007
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      1.79
_cell_volume                     2827.6(6)
_computing_cell_refinement       'Bruker Axs Saint 5.0'
_computing_data_collection       'Bruker Axs Smart Apex 5.05'
_computing_data_reduction        'Bruker Axs SHELXTL NT 5.10'
_computing_molecular_graphics    'Bruker Axs SHELXTL NT 5.10'
_computing_publication_material  'Bruker Axs SHELXTL NT 5.10'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25007
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    2.268
_exptl_absorpt_correction_T_max  0.665
_exptl_absorpt_correction_T_min  0.465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.003(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         6803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0250P)^2^+0.5047P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                5481
_reflns_number_total             6803
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1998.cff
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 
;
_cod_original_cell_volume        2827.5(6)
_cod_original_sg_symbol_H-M      P212121
_cod_original_formula_sum        'C32 H28 Br1 Cu1 N3 P1'
_cod_database_code               8102116