Preparation and structure of three solvatomorphs of the polymer [Co(dbm)2(4ptz)]n: spin canting depending on the supramolecular organization.
Barrios, Leoní A; Ribas, Joan; Aromí, Guillem; Ribas-Ariño, Jordi; Gamez, Patrick; Roubeau, Olivier; Teat, Simon J.; Inorganic chemistry 46 (2007) 7154–7162; doi:10.1021/ic7004979

data_4339939
_publ_section_title
;
 Preparation and structure of three solvatomorphs of the polymer
 [Co(dbm)2(4ptz)]n: spin canting depending on the supramolecular
 organization.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7154
_journal_page_last               7162
_journal_paper_doi               10.1021/ic7004979
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C48 H34 Co N6 O4, C5 H11 O1.25'
_chemical_formula_sum            'C53 H45 Co N6 O5.25'
_chemical_formula_weight         908.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.898(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5892(8)
_cell_length_b                   26.548(2)
_cell_length_c                   17.1856(14)
_cell_measurement_reflns_used    6229
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.6
_cell_measurement_theta_min      3.67
_cell_volume                     4668.8(6)
_computing_cell_refinement       'Bruker SAINT v7.06a'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT v7.06a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 16.2'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.84570
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32868
_diffrn_reflns_theta_full        31.87
_diffrn_reflns_theta_max         31.87
_diffrn_reflns_theta_min         3.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Blessing 1987, SIEMENS 1996'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             593
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.388
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         9430
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0799P)^2^+5.1319P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1577
_reflns_number_gt                8374
_reflns_number_total             9430
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7004979-file004.cif
_cod_data_source_block           ga477a
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4339939