A two-dimensional copper(II) coordination polymer based on 2-propyl-1H-imidazole-4,5-dicarboxylic acid
Zhong, Di-Chang; Guo, Hua-Bin; Deng, Ji-Hua; Lian, Ping; Luo, Xu-Zhong; Acta Crystallographica Section C Structural Chemistry 71 (2015) 152–; doi:10.1107/S2053229615000546

data_2019820
_publ_section_title
;
 A two-dimensional copper(II) coordination polymer based on
 2-propyl-1H-imidazole-4,5-dicarboxylic acid
;
_journal_coeditor_code           LF3006
_journal_issue                   2
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_page_first              152
_journal_paper_doi               10.1107/S2053229615000546
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cu (C8 H9 N2 O4)2]'
_chemical_formula_moiety         'C16 H18 Cu N4 O8'
_chemical_formula_sum            'C16 H18 Cu N4 O8'
_chemical_formula_weight         457.88
_chemical_name_systematic
Poly[bis(\m~2~-5-carboxy-2-propyl-1<i>H</i>-imidazole-4-carboxylato-\k^3^<i>N</i>^3^,<i>O</i>^4^:<i>O</i>^5^)copper(II)]
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.493(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.344(2)
_cell_length_b                   9.859(2)
_cell_length_c                   11.273(3)
_cell_measurement_reflns_used    2043
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      2.74
_cell_volume                     927.0(4)
_computing_cell_refinement
;
SMART (Bruker, 1998)
;
_computing_data_collection
;
SMART (Bruker, 1998)
;
_computing_data_reduction
;
SAINT (Bruker, 1998)
;
_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      113(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3356
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.233
_exptl_absorpt_correction_T_max  0.6653
_exptl_absorpt_correction_T_min  0.6256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 1998)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             470
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.297
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         1596
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0277
_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^)+(0.0445P)^2^+0.6951P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0770
_reflns_number_gt                1460
_reflns_number_total             1596
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lf3006sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        927.1(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2019820
_cod_database_fobs_code          2019820