Two novel metal‒organic coordination polymers based on diphosphonate and oxalate: Synthesis, structures and properties
Niu, Qing-Jun; Zheng, Yue-Qing; Zhou, Lin-Xia; Zhu, Hong-Lin; Journal of Solid State Chemistry 227 (2015) 212–218; doi:10.1016/j.jssc.2015.03.036

data_1561922
_publ_section_title
;
 Two novel metal--organic coordination polymers based on diphosphonate and
 oxalate: Synthesis, structures and properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              212
_journal_page_last               218
_journal_paper_doi               10.1016/j.jssc.2015.03.036
_journal_volume                  227
_journal_year                    2015
_chemical_formula_moiety         'C6 H9 Cd2 N2 O10 P2'
_chemical_formula_sum            'C6 H9 Cd2 N2 O10 P2'
_chemical_formula_weight         555.91
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 92.45(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.122(4)
_cell_length_b                   8.9119(18)
_cell_length_c                   15.697(3)
_cell_measurement_reflns_used    12091
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.36
_cell_volume                     2532.8(9)
_computing_cell_refinement       rapid-auto
_computing_data_collection       'rapid-auto (rigaku, 1998)'
_computing_data_reduction        'crystalstructure (rigaku/msc, 2004)'
_computing_molecular_graphics    'ortepll (Johnson, 1976)'
_computing_publication_material  shelxl-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'rigaku r-axis rapid'
_diffrn_measurement_method       '\w scan'
_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  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12091
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count image
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.670
_exptl_absorpt_correction_T_max  0.581
_exptl_absorpt_correction_T_min  0.367
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ABSCOR(Higashi,1995)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.916
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2120.0
_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.241
_exptl_crystal_size_min          0.148
_refine_diff_density_max         1.229
_refine_diff_density_min         -1.569
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.745
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2898
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.745
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0836P)^2^+52.6035P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                2356
_reflns_number_total             2902
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-227-212.CIF
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1561922