Synthesis, Characterization, and Crystal Structures of Two New Divalent Metal Complexes of N,N'-Bis(phosphonomethyl)-1,10-diaza-18-crown-6: A Hydrogen-Bonded 1D Array and a 3D Network with a Large Channel
Jiang-Gao Mao; Zhike Wang; Abraham Clearfield; Inorganic Chemistry 41 (2002) 3713–3720; doi:10.1021/ic0200601

data_4318205
_publ_section_title
;
 Synthesis, Characterization, and Crystal Structures of Two New Divalent
 Metal Complexes of N,N'-Bis(phosphonomethyl)-1,10-diaza-18-crown-6: A
 Hydrogen-Bonded 1D Array and a 3D Network with a Large Channel
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3713
_journal_page_last               3720
_journal_paper_doi               10.1021/ic0200601
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C14 H30 Cu N2 O10 P2'
_chemical_formula_weight         511.88
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 91.049(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.125(4)
_cell_length_b                   14.103(6)
_cell_length_c                   14.537(6)
_cell_measurement_temperature    110(2)
_cell_volume                     2075.4(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.722
_diffrn_measured_fraction_theta_max 0.722
_diffrn_measurement_device_type  'Bruker Smart CCD'
_diffrn_measurement_method       'hemisphere, narrow frame method'
_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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0830
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5821
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        <1.0%
_exptl_absorpt_coefficient_mu    1.261
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.275
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3455
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0630P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1317
_reflns_number_gt                2089
_reflns_number_total             3455
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0200601_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'psi scan' changed to
'psi-scan' 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_cell_volume        2075.4(16)
_cod_database_code               4318205