Crystal structure of <i>catena</i>-poly[[[aquabis(1<i>H</i>-imidazole-κ<i>N</i>^3^)copper(II)]-μ-3-({4-[(2-carboxylatoethyl)carbamoyl]phenyl}formamido)propanoato-κ^2^<i>O</i>:<i>O</i>'] dihydrate]
Liu, Yan; Xu, Liu-Yang; Zhang, Hong-Tao; Acta Crystallographica Section E 71 (2015) m108–m109; doi:10.1107/S205698901500626X

data_2240690
_publ_section_title
;
 Crystal structure of
 <i>catena</i>-poly[[[aquabis(1<i>H</i>-imidazole-\k<i>N</i>^3^)copper(II)]-\m-3-({4-[(2-carboxylatoethyl)carbamoyl]phenyl}formamido)propanoato-\k^2^<i>O</i>:<i>O</i>']
 dihydrate]
;
_journal_coeditor_code           XU5844
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m108
_journal_page_last               m109
_journal_paper_doi               10.1107/S205698901500626X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac
'[Cu (C14 H14 N2 O6)(C3 H4 N2)2 (H2 O)] , 2H2 O'
_chemical_formula_moiety         'C20 H24 Cu N6 O7, 2(H2 O)'
_chemical_formula_sum            'C20 H28 Cu N6 O9'
_chemical_formula_weight         560.02
_chemical_name_systematic
;
<i>catena</i>-Poly[[[aquabis(1<i>H</i>-imidazole-\k<i>N</i>^3^)copper(II)]-\
\m-3-({4-[(2-carboxylatoethyl)carbamoyl]phenyl}formamido)propanoato-\
\k^2^<i>O</i>:<i>O</i>'] dihydrate]
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 115.855(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.752(5)
_cell_length_b                   5.5793(9)
_cell_length_c                   17.302(3)
_cell_measurement_reflns_used    1477
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.72
_cell_measurement_theta_min      2.40
_cell_volume                     2410.8(7)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEXII 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  0.0814
_diffrn_reflns_av_sigmaI/netI    0.0849
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9928
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_T_max  0.9577
_exptl_absorpt_correction_T_min  0.9274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.362
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0526
_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^)+(0.0621P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1391
_reflns_number_gt                1632
_reflns_number_total             2775
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            xu5844sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2240690
_cod_database_fobs_code          2240690