Aqua[3-carboxy-2-(3,5-dibromo-2-oxidobenzylamino-κ^2^<i>N</i>,<i>O</i>)propanoato-κ<i>O</i>^1^](dimethylformamide-κ<i>O</i>)copper(II) dimethylformamide solvate monohydrate
Jin, Li-Xia; Liu, Zheng; Zhang, Shu-Hua; Li, Guang-Zhao; Acta Crystallographica Section E 63 (2007) m2631–m2632; doi:10.1107/S1600536807041517

data_2215892
_publ_section_title
;Aqua[3-carboxy-2-(3,5-dibromo-2-oxidobenzylamino-\k^2^<i>N</i>,<i>O</i>)propanoato-\k<i>O</i>^1^](dimethylformamide-\k<i>O</i>)copper(II)
 dimethylformamide solvate monohydrate
;
_journal_coeditor_code           ER2034
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2631
_journal_page_last               m2632
_journal_paper_doi               10.1107/S1600536807041517
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Cu (C11 H7 Br2 N O5) (C3 H7 N O) (H2 O)], C3 H7 N O, H2 O'
_chemical_formula_moiety         'C14 H16 Br2 Cu N2 O7, C3 H7 N O, H2 O'
_chemical_formula_sum            'C17 H25 Br2 Cu N3 O9'
_chemical_formula_weight         638.76
_chemical_name_systematic
;\kO^1^](dimethylformamide-\kO)copper(II)
 dimethylformamide solvate monohydrate
;
_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                 116.186(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   46.176(3)
_cell_length_b                   5.1633(19)
_cell_length_c                   21.793(2)
_cell_measurement_reflns_used    4147
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.665
_cell_measurement_theta_min      2.667
_cell_volume                     4662.6(18)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11320
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.87
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.417
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_correction_T_min  0.1911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       strip
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0358P)^2^+6.521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0867
_reflns_number_gt                3197
_reflns_number_total             4091
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            er2034.cif
_cod_data_source_block           I
_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.

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 '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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2215892
_cod_database_fobs_code          2215892