Coordination Polymers Composed of Copper(II), Trimesic Acid, and Imidazole: 3D Architecture Stabilized by Hydrogen Bonding
Deping Cheng; Masood A. Khan; Robert P. Houser; Inorganic Chemistry 40 (2001) 6858–6859; doi:10.1021/ic015609v

data_4320807
_publ_section_title
;
 Coordination Polymers Composed of Copper(II), Trimesic Acid, and
 Imidazole: 3D Architecture Stabilized by Hydrogen Bonding
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6858
_journal_page_last               6859
_journal_paper_doi               10.1021/ic015609v
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C21 H38 Cu1.5 N6 O14.5'
_chemical_formula_weight         701.88
_chemical_name_systematic
; 
 ? 
;
_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                 90.210(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.476(8)
_cell_length_b                   10.0561(19)
_cell_length_c                   19.549(3)
_cell_measurement_reflns_used    53
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      17.86
_cell_measurement_theta_min      4.96
_cell_volume                     6188(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '2\q/\w 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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5524
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        3.8
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  0.7167
_exptl_absorpt_correction_T_min  0.6280
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2924
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.834
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         5423
_refine_ls_number_restraints     164
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0825
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0686P)^2^+112.1654P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2033
_refine_ls_wR_factor_ref         0.2141
_reflns_number_gt                4566
_reflns_number_total             5423
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic015609v_s2_2.cif
_cod_data_source_block           bh154a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C21 H38 Cu1.50 N6 O14.50'
_cod_database_code               4320807