Diamondoid-Type Copper Coordination Polymers Containing Soft Cyclodiphosphazane Ligands.
Siddiqui, Mujahuddin M.; Mague, Joel T.; Balakrishna, Maravanji S.; Inorganic chemistry 54 (2015) 6063–6065; doi:10.1021/acs.inorgchem.5b00525

data_4343363
_publ_section_title
;
 Diamondoid-Type Copper Coordination Polymers Containing Soft
 Cyclodiphosphazane Ligands.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6063
_journal_page_last               6065
_journal_paper_doi               10.1021/acs.inorgchem.5b00525
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C26 H31 Br3 Cu3 N3 P2'
_chemical_formula_sum            'C24 H31 Br3 Cu3 N5 P2'
_chemical_formula_weight         881.83
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
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_atom_sites_solution_primary     direct
_audit_creation_date             2014-12-05
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.20 svn.r3092 for OlexSys, GUI svn.r4949)
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_a                   29.959(5)
_cell_length_b                   29.959(5)
_cell_length_c                   14.054(2)
_cell_measurement_temperature    100(2)
_cell_volume                     12614(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            48496
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.341
_diffrn_reflns_theta_min         3.041
_exptl_absorpt_coefficient_mu    5.930
_exptl_absorpt_correction_T_max  0.743
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_description       prism
_exptl_crystal_F_000             6912
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.05
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0323P)^2^+4.9440P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
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_reflns_number_gt                5215
_reflns_number_total             5755
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 4343363--4343365.cif.'
_cod_original_cell_volume        12614(5)
_cod_database_code               4343363
_shelx_estimated_absorpt_t_max   0.756
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C22(H22), C24(H24), C23(H23), C21(H21), C16(H16), C12(H12),
 C15(H15), C14(H14), C13(H13)
2.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C7(H7A,H7B,H7C), C4(H4A,H4B,H4C), C8(H8A,H8B,H8C),
 C2(H2A,H2B,H2C), C6(H6A,H6B,H6C), C3(H3A,H3B,H3C)
;
_shelx_res_checksum              7426
_shelx_hkl_checksum              6295
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'