A square-pyramidal copper(II) complex with strong intramolecular hydrogen bonds: diaqua(<i>N</i>,<i>N</i>'-dimethylformamide-κ<i>O</i>)bis[2-(diphenylphosphoryl)benzoato-κ<i>O</i>]copper(II)
Zhou, Mengbo; Song, Li; Niu, Feng; Shu, Kangying; Chai, Wenxiang; Acta Crystallographica Section C 69 (2013) 463–466; doi:10.1107/S0108270113008317

data_2018939
_publ_section_title
;
 A square-pyramidal copper(II) complex with strong intramolecular hydrogen
 bonds:
 diaqua(<i>N</i>,<i>N</i>'-dimethylformamide-\k<i>O</i>)bis[2-(diphenylphosphoryl)benzoato-\k<i>O</i>]copper(II)
;
_journal_coeditor_code           BG3156
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              463
_journal_page_last               466
_journal_paper_doi               10.1107/S0108270113008317
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu (C19 H14 O3 P)2 (C3 H7 N O) (H2 O)2]'
_chemical_formula_moiety         'C41 H39 Cu N O9 P2'
_chemical_formula_sum            'C41 H39 Cu N O9 P2'
_chemical_formula_weight         815.21
_chemical_name_systematic
Diaqua(<i>N</i>,<i>N</i>'-dimethylformamide-\k<i>O</i>)bis[2-(diphenylphosphoryl)benzoato-\k<i>O</i>]copper(II)
_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                90.00
_cell_angle_beta                 100.450(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.0469(11)
_cell_length_b                   8.7313(4)
_cell_length_c                   23.6080(15)
_cell_measurement_reflns_used    2887
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1176
_cell_measurement_theta_min      3.2182
_cell_volume                     3861.0(4)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2011)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2011)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2011)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Xcalibur Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7985
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  0.8546
_exptl_absorpt_correction_T_min  0.7904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.357
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3773
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0374P)^2^+1.7477P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0920
_reflns_number_gt                2899
_reflns_number_total             3773
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bg3156.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2018939
_cod_database_fobs_code          2018939