Counter anion dependent gradual spin transition in a 1D cobalt(ii) coordination polymer.
Roy, Subhasis; Choubey, Somnath; Bhar, Kishalay; Sikdar, Nivedita; Costa, José Sánchez; Mitra, Partha; Ghosh, Barindra Kumar; Dalton transactions (Cambridge, England : 2003) 44 (2015) 7774–7776; doi:10.1039/c5dt00056d

data_7035096
_publ_section_title
;
 Counter anion dependent gradual spin transition in a 1D cobalt(ii)
 coordination polymer.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7774
_journal_page_last               7776
_journal_paper_doi               10.1039/c5dt00056d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C28 H22 Co F6 N7 P'
_chemical_formula_weight         660.43
_chemical_name_systematic
;
 ?
;
_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
_audit_update_record
;
2015-03-27 deposited with the CCDC.
2015-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.757(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.2367(13)
_cell_length_b                   8.7181(8)
_cell_length_c                   20.8325(19)
_cell_measurement_temperature    100(2)
_cell_volume                     2767.0(4)
_computing_cell_refinement       'Bruker sAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'BRUKER SAINT A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0884
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            46926
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.9563
_exptl_absorpt_correction_T_min  0.9152
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal shaped'
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.275
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.241
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         4877
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.237
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.1106
_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^)+(0.0000P)^2^+42.4694P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2226
_refine_ls_wR_factor_ref         0.2273
_reflns_number_gt                4329
_reflns_number_total             4877
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00056d2.cif
_cod_data_source_block           1.PF6_LT
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035095--7035096.cif.
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7035096