The hydrogen-bonded dimers of <i>N</i>,<i>N</i>',<i>N</i>''-tricyclohexylphosphoric triamide in new tin(IV) and copper(II) complexes
Pourayoubi, Mehrdad; Golen, James A.; Rostami Chaijan, Mahnaz; Divjakovic, Vladimir; Negari, Monireh; Rheingold, Arnold L.; Acta Crystallographica Section C 67 (2011) m160–m164; doi:10.1107/S010827011101403X

data_2018086
_publ_section_title
;
 The hydrogen-bonded dimers of
 <i>N</i>,<i>N</i>',<i>N</i>''-tricyclohexylphosphoric triamide in new
 tin(IV) and copper(II) complexes
;
_journal_coeditor_code           SQ3282
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m160
_journal_page_last               m164
_journal_paper_doi               10.1107/S010827011101403X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Cu (C18 H36 N3 O P)2 (H2 O1)2] (N O3)2, 2C18 H36 N3 O P'
_chemical_formula_moiety
'C36 H76 Cu N6 O4 P2 2+, 2(N O3 -), 2(C18 H36 N3 O P)'
_chemical_formula_sum            'C72 H148 Cu N14 O12 P4'
_chemical_formula_weight         1589.46
_chemical_name_systematic
;
<i>trans</i>-diaquabis(<i>N</i>,<i>N</i>',<i>N</i>''-tricyclohexylphosphoric
triamide-\k<i>O</i>)copper(II) dinitrate--
<i>N</i>,<i>N</i>',<i>N</i>''-tricyclohexylphosphoric triamide (1/2)
;
_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                 116.6560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.4495(12)
_cell_length_b                   18.6924(14)
_cell_length_c                   16.5229(12)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.71
_cell_measurement_theta_min      2.43
_cell_volume                     4264.5(6)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker 2008)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32668
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.394
_exptl_absorpt_correction_T_max  0.9324
_exptl_absorpt_correction_T_min  0.9113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1726
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.510
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         9496
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0396P)^2^+1.8998P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                7117
_reflns_number_total             9496
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3282.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               2018086
_cod_database_fobs_code          2018086