Syntheses, crystal structures and magnetic properties of four cyano-bridged bimetallic alternating chain complexes based on [CrIII(salen)(CN)2]− and [CrIII(bipy)(CN)4]− building blocks
Zhang, Qian; Zhou, Hongbo; Shen, Xiaoping; Zhou, Hu; Yang, Yuqi; New Journal of Chemistry 37 (2013) 941–; doi:10.1039/c2nj41059a

data_7053024
_publ_section_title
;
 Syntheses, crystal structures and magnetic properties of four
 cyano-bridged bimetallic alternating chain complexes based on
 [CrIII(salen)(CN)2]&#x2212; and [CrIII(bipy)(CN)4]&#x2212; building
 blocks
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              941
_journal_paper_doi               10.1039/c2nj41059a
_journal_volume                  37
_journal_year                    2013
_chemical_formula_moiety         'C105 H90 Cr3 Mn3 N18 O12, 4(H2 O)'
_chemical_formula_sum            'C105 H98 Cr3 Mn3 N18 O16'
_chemical_formula_weight         2188.83
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 92.377(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.946(3)
_cell_length_b                   20.452(2)
_cell_length_c                   16.900(3)
_cell_measurement_reflns_used    3719
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      23.18
_cell_measurement_theta_min      2.11
_cell_volume                     5506.8(15)
_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  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            40608
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2258
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         10695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0604
_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^)+(0.07P)^2^+1.99P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1399
_reflns_number_gt                7870
_reflns_number_total             10695
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nj41059a.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        5507.1(15)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7053024