Supramolecular systems built from phenylcyanamido ligands. Syntheses, crystal structures and magnetic properties
Albert Escuer; Franz A. Mautner; Núria Sanz; Ramon Vicente; Dalton Trans.  (2003) 2121–2125; doi:10.1039/b300603d

data_7012741
_publ_section_title
;
 Supramolecular systems built from phenylcyanamido ligands. Syntheses,
 crystal structures and magnetic properties
;
_journal_issue                   11
_journal_name_full               'Dalton Trans.'
_journal_page_first              2121
_journal_page_last               2125
_journal_paper_doi               10.1039/b300603d
_journal_year                    2003
_chemical_formula_sum            'C44 H32 Cl4 Mn2 N16 O2'
_chemical_formula_weight         1068.54
_chemical_name_common            (Mn(2,2'-bipym)(4-Cl-phenyl-NCN)2(H2O))2
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.365(4)
_cell_length_b                   20.646(8)
_cell_length_c                   26.163(9)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    88(2)
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      5.1
_cell_volume                     4518(3)
_computing_molecular_graphics    'SHELXTL/PC v.5.03 (Siemens Ind. Aut.)'
_computing_publication_material  'SHELXTL/PC v.5.03 (Siemens Ind. Aut.)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      88(2)
_diffrn_measurement_device       'mod. STOE 4-circle diffractometer'
_diffrn_measurement_method       'Omega-scan; delta Omega: 1.05 deg.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            5245
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        6
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  '1 h'
_diffrn_standards_number         '3  (2 0 0; 2 0 -2; 0 0 -4)'
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.52(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.068
_refine_ls_goodness_of_fit_obs   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         5245
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.067
_refine_ls_restrained_S_obs      1.069
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_obs          0.0569
_refine_ls_shift/esd_max         -0.010
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0810P)^2^+3.2257P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1468
_refine_ls_wR_factor_obs         0.1393
_reflns_number_observed          4733
_reflns_number_total             5245
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b300603d.txt
_cod_data_source_block           ns215k
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Orhtorhombic' was replaced with
'orthorhombic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0810P)^2^+3.2257P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0810P)^2^+3.2257P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4518.5(32)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7012741