H<sub>2</sub>PO<sub>4</sub><sup>-</sup>- and Solvent-Induced Polymorphism of an Amide-Functionalized [Pt(N^C^N)Cl] Complex.
Gong, Zhong-Liang; Zhong, Yu-Wu; Inorganic chemistry 55 (2016) 10143–10151; doi:10.1021/acs.inorgchem.6b01059

data_4348162
_publ_section_title
;
 H<sub>2</sub>PO<sub>4</sub><sup>-</sup>- and Solvent-Induced Polymorphism
 of an Amide-Functionalized [Pt(N^C^N)Cl] Complex.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10143
_journal_page_last               10151
_journal_paper_doi               10.1021/acs.inorgchem.6b01059
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C18 H14 Cl N3 O Pt, H2 O'
_chemical_formula_sum            'C18 H16 Cl N3 O2 Pt'
_chemical_formula_weight         536.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-08-25
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                63.101(3)
_cell_angle_beta                 84.681(5)
_cell_angle_gamma                84.531(5)
_cell_formula_units_Z            2
_cell_length_a                   7.3316(8)
_cell_length_b                   10.9505(11)
_cell_length_c                   11.703(2)
_cell_measurement_reflns_used    3146
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4802
_cell_measurement_theta_min      1.9543
_cell_volume                     832.80(19)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2014)'
_computing_structure_solution
;
'SHELXT (Sheldrick, 2014)'
;
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 39.9901
	          2theta: -20.6850
scan:
	Number of images: 332
	           Slice: -110.0000 - 56.0000
	     Image width: 0.5000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 39.9901
	          2theta: -20.6850
scan:
	Number of images: 298
	           Slice: -110.0000 - 39.0000
	     Image width: 0.5000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 39.9901
	          2theta: -20.6850
;
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
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_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0907
_diffrn_orient_matrix_UB_12      -0.1029
_diffrn_orient_matrix_UB_13      0.0040
_diffrn_orient_matrix_UB_21      0.0656
_diffrn_orient_matrix_UB_22      0.0643
_diffrn_orient_matrix_UB_23      -0.0458
_diffrn_orient_matrix_UB_31      -0.0059
_diffrn_orient_matrix_UB_32      0.0056
_diffrn_orient_matrix_UB_33      0.0956
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10174
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         1.954
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    8.602
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.141
_exptl_crystal_description       Plate
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.056
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3794
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0396P)^2^+1.1718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0752
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3700
_reflns_number_total             3794
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01059_si_002.cif
_cod_data_source_block           mx4033
_cod_original_cell_volume        832.8(2)
_cod_database_code               4348162
_shelxl_version_number           2013-4
_diffrn_number_total             3794
_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:
 C1(H1), C2(H2A), C3(H3), C4(H4), C7(H7), C9(H9), C13(H13), C14(H14), C15(H15),
  C16(H16)
2.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_shelx_res_checksum              38274
_shelx_hkl_checksum              38500
_olex2_submission_special_instructions 'No special instructions were received'