Racemic cobalt phosphonates incorporating flexible bis(imidazole) co-ligands.
Feng, Jian-Shen; Cai, Zhong-Sheng; Ren, Min; Bao, Song-Song; Zheng, Li-Min; Dalton transactions (Cambridge, England : 2003) 44 (2015) 18122–18129; doi:10.1039/c5dt03046c

data_7036567
_publ_section_title
;
 Racemic cobalt phosphonates incorporating flexible bis(imidazole)
 co-ligands.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18122
_journal_page_last               18129
_journal_paper_doi               10.1039/c5dt03046c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C48 H58 Co3 N10 O14 P2, 5(H2 O)'
_chemical_formula_sum            'C48 H68 Co3 N10 O19 P2'
_chemical_formula_weight         1327.85
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-07-23 deposited with the CCDC.
2015-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.7880(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6927(6)
_cell_length_b                   38.9262(15)
_cell_length_c                   10.7667(4)
_cell_measurement_reflns_used    3610
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.948
_cell_measurement_theta_min      2.428
_cell_volume                     5735.9(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_unetI/netI     0.1046
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            41588
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.342
_diffrn_reflns_theta_min         1.488
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            'purple red'
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_description       block
_exptl_crystal_F_000             2756
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         14291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0378P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1150
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7673
_reflns_number_total             14291
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03046c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7036565--7036568.cif.'
_cod_database_code               7036567
_shelx_estimated_absorpt_t_min   0.692
_shelx_estimated_absorpt_t_max   0.952
_shelxl_version_number           2013-4
_shelx_res_checksum              89258