Bis[5-(4-bromophenyl)-4-(<i>tert</i>-butoxycarbonyl)pyrrolidine-2-carboxylato]copper(II) dihydrate
Kudryavtsev, Konstantin V.; Churakov, Andrei V.; Dogan, Ozdemir; Acta Crystallographica Section E 67 (2011) m1623–; doi:10.1107/S1600536811043893

data_2232214
_publ_section_title
;
 Bis[5-(4-bromophenyl)-4-(<i>tert</i>-butoxycarbonyl)pyrrolidine-2-carboxylato]copper(II)
 dihydrate
;
_journal_coeditor_code           CV5181
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1623
_journal_paper_doi               10.1107/S1600536811043893
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C16 H19 Br1 N1 O4)2], 2H2 O'
_chemical_formula_moiety         'C32 H38 Br2 Cu N2 O8, 2(H2 O)'
_chemical_formula_sum            'C32 H42 Br2 Cu N2 O10'
_chemical_formula_weight         838.04
_chemical_name_systematic
;
Bis[5-(4-bromophenyl)-4-(<i>tert</i>-butoxycarbonyl)pyrrolidine-2-
carboxylato]copper(II) dihydrate
;
_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                 90.423(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.251(6)
_cell_length_b                   10.555(4)
_cell_length_c                   10.541(4)
_cell_measurement_reflns_used    4476
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.594
_cell_measurement_theta_min      2.346
_cell_volume                     1696.8(11)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       \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  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12662
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.057
_exptl_absorpt_correction_T_max  0.8622
_exptl_absorpt_correction_T_min  0.4412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            light-blue
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             854
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.753
_refine_diff_density_min         -1.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3268
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0655
_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^)+(0.0259P)^2^+19.8322P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1606
_reflns_number_gt                2968
_reflns_number_total             3268
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5181.cif
_cod_data_source_block           I
_cod_original_cell_volume        1696.9(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232214
_cod_database_fobs_code          2232214