Cobalt and copper pyridylmethylphosphonates with two- and three-dimensional structures and field-induced magnetic transitions.
Yang, Ting-Hai; Cai, Zhong-Sheng; Shi, Fa-Nian; Zheng, Li-Min; Dalton transactions (Cambridge, England : 2003) 44 (2015) 19256–19263; doi:10.1039/c5dt03050a

data_7037113
_publ_section_title
;
 Cobalt and copper pyridylmethylphosphonates with two- and
 three-dimensional structures and field-induced magnetic transitions.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19256
_journal_page_last               19263
_journal_paper_doi               10.1039/c5dt03050a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C6 H6 Co N O3 P'
_chemical_formula_sum            'C6 H6 Co N O3 P'
_chemical_formula_weight         230.02
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.136(4)
_cell_angle_beta                 87.027(4)
_cell_angle_gamma                83.209(4)
_cell_formula_units_Z            2
_cell_length_a                   5.1360(3)
_cell_length_b                   8.5816(5)
_cell_length_c                   8.6869(5)
_cell_measurement_reflns_used    2948
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      31.46
_cell_measurement_theta_min      2.42
_cell_volume                     369.00(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5294
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.42
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.499
_exptl_absorpt_correction_T_max  0.8645
_exptl_absorpt_correction_T_min  0.6906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.070
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             230
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0303
_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^)+(0.0379P)^2^+0.8353P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0761
_reflns_number_gt                1280
_reflns_number_total             1434
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt03050a3.cif
_cod_data_source_block           1
_cod_database_code               7037113